2-(2-cyanoethylsulfanylmethyl)benzoic acid;1,3-thiazole

C14H14N2O2S2 — CID 141081754

IUPAC2-(2-cyanoethylsulfanylmethyl)benzoic acid;1,3-thiazole
SMILESN#CCCSCc1ccccc1C(=O)O.c1cscn1
InChIInChI=1S/C11H11NO2S.C3H3NS/c12-6-3-7-15-8-9-4-1-2-5-10(9)11(13)14;1-2-5-3-4-1/h1-2,4-5H,3,7-8H2,(H,13,14);1-3H
InChIKeyGJVZYWVQMJNAMQ-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.67
Rot. Bonds5

About 2-(2-cyanoethylsulfanylmethyl)benzoic acid;1,3-thiazole

2-(2-cyanoethylsulfanylmethyl)benzoic acid;1,3-thiazole (PubChem CID 141081754) has the molecular formula C14H14N2O2S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-(2-cyanoethylsulfanylmethyl)benzoic acid;1,3-thiazole.

Molecular Properties

Compound Name2-(2-cyanoethylsulfanylmethyl)benzoic acid;1,3-thiazole
PubChem CID141081754
Molecular FormulaC14H14N2O2S2
Molecular Weight306.41 g/mol
Exact Mass306.05
IUPAC Name2-(2-cyanoethylsulfanylmethyl)benzoic acid;1,3-thiazole
SMILESN#CCCSCc1ccccc1C(=O)O.c1cscn1
InChIInChI=1S/C11H11NO2S.C3H3NS/c12-6-3-7-15-8-9-4-1-2-5-10(9)11(13)14;1-2-5-3-4-1/h1-2,4-5H,3,7-8H2,(H,13,14);1-3H
InChIKeyGJVZYWVQMJNAMQ-UHFFFAOYSA-N
XLogP3.67
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2-Chloro-5-thiazolyl)methylthio]benzoic acid
CID 1480675
2-{[(4-Fluorobenzoyl)oxy]ethanimidoyl}-1,3-thiazole
CID 5823053
2-{[(2-Fluorobenzoyl)oxy]ethanimidoyl}-1,3-thiazole
CID 9619308
[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] benzoate
CID 5860517
[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] 4-iodobenzoate
CID 44141914
4-[(1,3-Thiazol-2-yl)methyl]benzoic acid
CID 79015754
4-Fluorobenzoic acid [1-(2-thiazolyl)ethylideneamino] ester
CID 3427192
[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,5-difluorobenzoate
CID 46884151
4-Iodobenzoic acid [1-(2-thiazolyl)ethylideneamino] ester
CID 46948701
4-(((1,3-Thiazol-4-yl)methyl)sulfanyl)benzoic acid
CID 16227932
2-(1,3-Thiazole-2-carbonyl)benzoic acid
CID 10331543
[1-(1,3-Thiazol-2-yl)ethylideneamino] 2-fluorobenzoate
CID 1481895

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoethylsulfanylmethyl)benzoic acid;1,3-thiazole?
The IUPAC name of 2-(2-cyanoethylsulfanylmethyl)benzoic acid;1,3-thiazole (CID 141081754) is 2-(2-cyanoethylsulfanylmethyl)benzoic acid;1,3-thiazole.
What is the SMILES notation for 2-(2-cyanoethylsulfanylmethyl)benzoic acid;1,3-thiazole?
The canonical SMILES for 2-(2-cyanoethylsulfanylmethyl)benzoic acid;1,3-thiazole is N#CCCSCc1ccccc1C(=O)O.c1cscn1.
What is the InChIKey of 2-(2-cyanoethylsulfanylmethyl)benzoic acid;1,3-thiazole?
The InChIKey is GJVZYWVQMJNAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S.C3H3NS/c12-6-3-7-15-8-9-4-1-2-5-10(9)11(13)14;1-2-5-3-4-1/h1-2,4-5H,3,7-8H2,(H,13,14);1-3H.
What are the key properties of 2-(2-cyanoethylsulfanylmethyl)benzoic acid;1,3-thiazole?
2-(2-cyanoethylsulfanylmethyl)benzoic acid;1,3-thiazole has a molecular weight of 306.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethylsulfanylmethyl)benzoic acid;1,3-thiazole is sourced from PubChem (CID 141081754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).