ChemFOnt: Showing chemical card for cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline (CFc000013358)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:01:43 UTC

Chemfont ID

CFc000013358

Molecule Identification

Common Name

cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline

Definition

cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Z+E)-5-ethyl-4-methyl-2-(1-methyl propyl) thiazoline	HMDB

Chemical Formula

C₁₀H₁₉NS

Average Molecular Weight

185.33

Monoisotopic Molecular Weight

185.123820303

IUPAC Name

2-(butan-2-yl)-5-ethyl-4-methyl-4,5-dihydro-1,3-thiazole

Traditional Name

5-ethyl-4-methyl-2-(sec-butyl)-4,5-dihydro-1,3-thiazole

CAS Registry Number

83418-54-6

SMILES

CCC(C)C1=NC(C)C(CC)S1

InChI Identifier

InChI=1S/C10H19NS/c1-5-7(3)10-11-8(4)9(6-2)12-10/h7-9H,5-6H2,1-4H3

InChI Key

RFBWQYHRQKASFM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolines

Sub Class

Thiazolines

Direct Parent

Thiazolines

Alternative Parents

Substituents

Meta-thiazoline
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Cellular substructure

Membrane (HMDB: HMDB0032201)
Cell membrane (HMDB: HMDB0032201)

Source

Endogenous

Endogenous (HMDB: HMDB0032201)

Exogenous

Food

Food (HMDB: HMDB0032201)

Exogenous (HMDB: HMDB0032201)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.048 g/L	ALOGPS
logP	4.26	ALOGPS
logP	3.5	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.03 m³·mol⁻¹	ChemAxon
Polarizability	22.36 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0032201

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009182

KNApSAcK ID

Not Available

Chemspider ID

21105901

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751266

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline (CFc000013358)

MOL for CFc000013358 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

3D MOL for CFc000013358 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

3D SDF for CFc000013358 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

3D-SDF for CFc000013358 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

PDB for CFc000013358 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

3D PDB for CFc000013358 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

SMILES for CFc000013358 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

INCHI for CFc000013358 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

Structure for CFc000013358 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

3D Structure for CFc000013358 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)