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

C12H11ClN2O2S — CID 113306588

IUPAC2-(3-chloro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(Nc2cccc(Cl)c2C)nc1C(=O)O
InChIInChI=1S/C12H11ClN2O2S/c1-6-8(13)4-3-5-9(6)14-12-15-10(11(16)17)7(2)18-12/h3-5H,1-2H3,(H,14,15)(H,16,17)
InChIKeyPSMUIKZMZHKMDX-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.86
Rot. Bonds3

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

2-(3-chloro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 113306588) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID113306588
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name2-(3-chloro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(Nc2cccc(Cl)c2C)nc1C(=O)O
InChIInChI=1S/C12H11ClN2O2S/c1-6-8(13)4-3-5-9(6)14-12-15-10(11(16)17)7(2)18-12/h3-5H,1-2H3,(H,14,15)(H,16,17)
InChIKeyPSMUIKZMZHKMDX-UHFFFAOYSA-N
XLogP3.86
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-6-methylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424811
2-(2,3-difluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115423702
7-chloro-N-(3-chloro-2-methylphenyl)-1,3-benzothiazol-2-amine
CID 43306599
2-[(2-chlorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113306604
methyl 2-(2-chloro-6-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424812
2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid
CID 67783774
2-(4-bromo-2-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113306601
N-(3-chloro-2-methylphenyl)-5-methyl-1,3-benzothiazol-2-amine
CID 43213686
2-[3-(methoxymethyl)anilino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113306940
2-(3,5-difluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113306662
N-(2-chlorophenyl)-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 2368851
methyl 2-(2,4-dichloroanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306591

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(3-chloro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid (CID 113306588) is 2-(3-chloro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid is Cc1sc(Nc2cccc(Cl)c2C)nc1C(=O)O.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is PSMUIKZMZHKMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-6-8(13)4-3-5-9(6)14-12-15-10(11(16)17)7(2)18-12/h3-5H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(3-chloro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid?
2-(3-chloro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 282.75 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 113306588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).