5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylic acid

C11H9ClN2O2S — CID 79403075

IUPAC5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(Nc2cccc(Cl)c2)c1C(=O)O
InChIInChI=1S/C11H9ClN2O2S/c1-6-9(11(15)16)10(17-14-6)13-8-4-2-3-7(12)5-8/h2-5,13H,1H3,(H,15,16)
InChIKeyFKJRGGLSAVAZPA-UHFFFAOYSA-N
MW268.72 g/mol
LogP3.55
Rot. Bonds3

About 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylic acid

5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79403075) has the molecular formula C11H9ClN2O2S and a molecular weight of 268.72 g/mol. Its IUPAC name is 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79403075
Molecular FormulaC11H9ClN2O2S
Molecular Weight268.72 g/mol
Exact Mass268.01
IUPAC Name5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(Nc2cccc(Cl)c2)c1C(=O)O
InChIInChI=1S/C11H9ClN2O2S/c1-6-9(11(15)16)10(17-14-6)13-8-4-2-3-7(12)5-8/h2-5,13H,1H3,(H,15,16)
InChIKeyFKJRGGLSAVAZPA-UHFFFAOYSA-N
XLogP3.55
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-fluoroanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79401895
ethyl 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79376080
3-methyl-5-(4-methylanilino)-1,2-thiazole-4-carboxylic acid
CID 79402442
3-methyl-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboxylic acid
CID 79402756
5-[[2-(3-chlorophenoxy)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60870143
5-(4-bromo-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 82860177
ethyl 5-(3-ethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79375649
1-[5-(2,4-dichloroanilino)-3-methyl-1,2-thiazol-4-yl]ethanone
CID 79376164
1-[5-(5-chloro-2-fluoroanilino)-3-methyl-1,2-thiazol-4-yl]ethanone
CID 79375825
4-(3-chloroanilino)-3-methyl-[1,2]thiazolo[4,5-c]quinoline-7-carboxylic acid
CID 168967659
4-(3-chloroanilino)-6-methyl-1H-pyrrolo[3,2-c]pyridine-7-carboxylic acid
CID 69371562
3-methyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylic acid
CID 79402917

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79403075) is 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(Nc2cccc(Cl)c2)c1C(=O)O.
What is the InChIKey of 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is FKJRGGLSAVAZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S/c1-6-9(11(15)16)10(17-14-6)13-8-4-2-3-7(12)5-8/h2-5,13H,1H3,(H,15,16).
What are the key properties of 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylic acid?
5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 268.72 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79403075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).