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

C12H8ClN3O2S — CID 107810494

IUPAC5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(Nc2ccc(C#N)cc2Cl)c1C(=O)O
InChIInChI=1S/C12H8ClN3O2S/c1-6-10(12(17)18)11(19-16-6)15-9-3-2-7(5-14)4-8(9)13/h2-4,15H,1H3,(H,17,18)
InChIKeyVNFKIDPFYRWDCZ-UHFFFAOYSA-N
MW293.74 g/mol
LogP3.42
Rot. Bonds3

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

5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 107810494) has the molecular formula C12H8ClN3O2S and a molecular weight of 293.74 g/mol. Its IUPAC name is 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID107810494
Molecular FormulaC12H8ClN3O2S
Molecular Weight293.74 g/mol
Exact Mass293.00
IUPAC Name5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(Nc2ccc(C#N)cc2Cl)c1C(=O)O
InChIInChI=1S/C12H8ClN3O2S/c1-6-10(12(17)18)11(19-16-6)15-9-3-2-7(5-14)4-8(9)13/h2-4,15H,1H3,(H,17,18)
InChIKeyVNFKIDPFYRWDCZ-UHFFFAOYSA-N
XLogP3.42
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.74
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 107810495
5-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid
CID 114003637
1-[5-(2,4-dichloroanilino)-3-methyl-1,2-thiazol-4-yl]ethanone
CID 79376164
5-(2,4-dichloroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79376487
5-acetyl-2-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid
CID 107810511
4-(2-chloro-4-cyanoanilino)pyridine-2-carboxylic acid
CID 107808817
5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79403075
5-(2,4-dimethoxyanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402513
5-(2-chloro-4-cyanoanilino)pyridine-2-carboxylic acid
CID 114003530
6-(2-chloro-4-cyanoanilino)pyridine-2-carboxylic acid
CID 107808831
5-(2-methoxy-5-methylanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402049
3-methyl-5-(4-methylanilino)-1,2-thiazole-4-carboxylic acid
CID 79402442

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylic acid (CID 107810494) is 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(Nc2ccc(C#N)cc2Cl)c1C(=O)O.
What is the InChIKey of 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is VNFKIDPFYRWDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O2S/c1-6-10(12(17)18)11(19-16-6)15-9-3-2-7(5-14)4-8(9)13/h2-4,15H,1H3,(H,17,18).
What are the key properties of 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylic acid?
5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 293.74 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 107810494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).