2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C14H13ClN2O3S — CID 82154739

IUPAC2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(NC(=O)Cc2nc(C)c(C(=O)O)s2)cc1Cl
InChIInChI=1S/C14H13ClN2O3S/c1-7-3-4-9(5-10(7)15)17-11(18)6-12-16-8(2)13(21-12)14(19)20/h3-5H,6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyFZRPXTQDKSCCFZ-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.29
Rot. Bonds4

About 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 82154739) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID82154739
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(NC(=O)Cc2nc(C)c(C(=O)O)s2)cc1Cl
InChIInChI=1S/C14H13ClN2O3S/c1-7-3-4-9(5-10(7)15)17-11(18)6-12-16-8(2)13(21-12)14(19)20/h3-5H,6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyFZRPXTQDKSCCFZ-UHFFFAOYSA-N
XLogP3.29
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
CID 82154723
2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9154260
2-(2-anilino-2-oxoethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154722
4-methyl-2-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-thiazole-5-carboxylic acid
CID 9154346
2-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154731
2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 94761086
2-[2-(2,3-dimethylanilino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154727
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-N-phenylacetamide
CID 14222582
2-[2-[2-(2,5-dichlorophenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9155230
2-(3-chloro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 106817940
4-methyl-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 9154423
N-(3-chloro-4-methylphenyl)-2-(4-methyl-1,3-oxazol-5-yl)acetamide
CID 110679911

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 82154739) is 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1ccc(NC(=O)Cc2nc(C)c(C(=O)O)s2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is FZRPXTQDKSCCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-7-3-4-9(5-10(7)15)17-11(18)6-12-16-8(2)13(21-12)14(19)20/h3-5H,6H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 324.79 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82154739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).