5-[(3-cyanobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

C14H11N3O3S — CID 79397222

IUPAC5-[(3-cyanobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)c2cccc(C#N)c2)c1C(=O)O
InChIInChI=1S/C14H11N3O3S/c1-8-11(14(19)20)13(21-16-8)17(2)12(18)10-5-3-4-9(6-10)7-15/h3-6H,1-2H3,(H,19,20)
InChIKeyDRKLUXMPNOBZKF-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.30
Rot. Bonds3

About 5-[(3-cyanobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

5-[(3-cyanobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79397222) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 5-[(3-cyanobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-cyanobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79397222
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name5-[(3-cyanobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)c2cccc(C#N)c2)c1C(=O)O
InChIInChI=1S/C14H11N3O3S/c1-8-11(14(19)20)13(21-16-8)17(2)12(18)10-5-3-4-9(6-10)7-15/h3-6H,1-2H3,(H,19,20)
InChIKeyDRKLUXMPNOBZKF-UHFFFAOYSA-N
XLogP2.30
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-fluoro-3-methylbenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397367
3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid
CID 62981166
3-methyl-5-[methyl(1H-pyrrole-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79402389
5-[(2,5-dichlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397341
5-[(2,5-difluorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397486
5-[(2,4-dichlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397478
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
5-[(5-bromo-2-chlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397515
3-methyl-5-[methyl(thiadiazole-5-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79402237
3-cyanobenzoic acid;silver
CID 88821173
2-[(3-cyanobenzoyl)-methylamino]propanoic acid
CID 62626883
3-cyano-N-(3,5-dimethoxyphenyl)-N-methylbenzamide
CID 99829830

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyanobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(3-cyanobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79397222) is 5-[(3-cyanobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-cyanobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-cyanobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)c2cccc(C#N)c2)c1C(=O)O.
What is the InChIKey of 5-[(3-cyanobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is DRKLUXMPNOBZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-8-11(14(19)20)13(21-16-8)17(2)12(18)10-5-3-4-9(6-10)7-15/h3-6H,1-2H3,(H,19,20).
What are the key properties of 5-[(3-cyanobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(3-cyanobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 301.33 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyanobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79397222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).