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

C14H13ClN2O3S — CID 79397342

IUPAC5-[[2-(4-chlorophenyl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)Cc2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C14H13ClN2O3S/c1-8-12(14(19)20)13(21-16-8)17(2)11(18)7-9-3-5-10(15)6-4-9/h3-6H,7H2,1-2H3,(H,19,20)
InChIKeyLCLMAKIDPVSDRC-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.01
Rot. Bonds4

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

5-[[2-(4-chlorophenyl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79397342) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 5-[[2-(4-chlorophenyl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(4-chlorophenyl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79397342
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name5-[[2-(4-chlorophenyl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)Cc2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C14H13ClN2O3S/c1-8-12(14(19)20)13(21-16-8)17(2)11(18)7-9-3-5-10(15)6-4-9/h3-6H,7H2,1-2H3,(H,19,20)
InChIKeyLCLMAKIDPVSDRC-UHFFFAOYSA-N
XLogP3.01
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-[methyl-[2-(3-methylphenyl)acetyl]amino]-1,2-thiazole-4-carboxylic acid
CID 79397623
5-[(2,5-dichlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397341
5-[(2,4-dichlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397478
5-[(2,5-difluorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397486
5-[(4-fluoro-3-methylbenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397367
3-methyl-5-[methyl-(2-propan-2-ylsulfanylacetyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79402238
3-methyl-5-[methyl(3-thiophen-2-ylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79402943
3-methyl-5-[methyl(1H-pyrrole-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79402389
3-methyl-5-[methyl(thiadiazole-5-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79402237
5-[[1-(aminomethyl)cyclohexanecarbonyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 115438013
3-methyl-5-[methyl(trifluoromethylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79402110
3-methyl-5-[methyl-(2-methyl-2-methylsulfonylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79402092

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chlorophenyl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[2-(4-chlorophenyl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79397342) is 5-[[2-(4-chlorophenyl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[2-(4-chlorophenyl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[2-(4-chlorophenyl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)Cc2ccc(Cl)cc2)c1C(=O)O.
What is the InChIKey of 5-[[2-(4-chlorophenyl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is LCLMAKIDPVSDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-8-12(14(19)20)13(21-16-8)17(2)11(18)7-9-3-5-10(15)6-4-9/h3-6H,7H2,1-2H3,(H,19,20).
What are the key properties of 5-[[2-(4-chlorophenyl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[[2-(4-chlorophenyl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 324.79 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chlorophenyl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79397342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).