4-[(2-bromo-3-methylphenyl)carbamoyl]-1,3-thiazole-2-carboxylic acid

C12H9BrN2O3S — CID 104892937

IUPAC4-[(2-bromo-3-methylphenyl)carbamoyl]-1,3-thiazole-2-carboxylic acid
SMILESCc1cccc(NC(=O)c2csc(C(=O)O)n2)c1Br
InChIInChI=1S/C12H9BrN2O3S/c1-6-3-2-4-7(9(6)13)14-10(16)8-5-19-11(15-8)12(17)18/h2-5H,1H3,(H,14,16)(H,17,18)
InChIKeyPGRWTLZVNCBFEY-UHFFFAOYSA-N
MW341.19 g/mol
LogP3.16
Rot. Bonds3

About 4-[(2-bromo-3-methylphenyl)carbamoyl]-1,3-thiazole-2-carboxylic acid

4-[(2-bromo-3-methylphenyl)carbamoyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 104892937) has the molecular formula C12H9BrN2O3S and a molecular weight of 341.19 g/mol. Its IUPAC name is 4-[(2-bromo-3-methylphenyl)carbamoyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-bromo-3-methylphenyl)carbamoyl]-1,3-thiazole-2-carboxylic acid
PubChem CID104892937
Molecular FormulaC12H9BrN2O3S
Molecular Weight341.19 g/mol
Exact Mass339.95
IUPAC Name4-[(2-bromo-3-methylphenyl)carbamoyl]-1,3-thiazole-2-carboxylic acid
SMILESCc1cccc(NC(=O)c2csc(C(=O)O)n2)c1Br
InChIInChI=1S/C12H9BrN2O3S/c1-6-3-2-4-7(9(6)13)14-10(16)8-5-19-11(15-8)12(17)18/h2-5H,1H3,(H,14,16)(H,17,18)
InChIKeyPGRWTLZVNCBFEY-UHFFFAOYSA-N
XLogP3.16
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116696537
2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-6-methylbenzoic acid
CID 66388794
N-(2,3-difluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 47450900
2-[2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]phenyl]acetic acid
CID 65199403
2-bromo-N-(2-bromo-3-methylphenyl)pyridine-3-carboxamide
CID 104870910
N-(2-bromo-3-methylphenyl)-2-chloro-6-methylpyridine-4-carboxamide
CID 113378489
N-(2-bromo-3-methylphenyl)-5-hydrazinylpyridine-2-carboxamide
CID 113436381
5-hydroxy-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]benzoic acid
CID 65199858
methyl 2-(2-bromo-3-methylanilino)-1,3-thiazole-4-carboxylate
CID 113307343
ethyl 4-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697663
2-[(2-methyl-3-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 107811028
2-[(2-ethylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696638

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-3-methylphenyl)carbamoyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(2-bromo-3-methylphenyl)carbamoyl]-1,3-thiazole-2-carboxylic acid (CID 104892937) is 4-[(2-bromo-3-methylphenyl)carbamoyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(2-bromo-3-methylphenyl)carbamoyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(2-bromo-3-methylphenyl)carbamoyl]-1,3-thiazole-2-carboxylic acid is Cc1cccc(NC(=O)c2csc(C(=O)O)n2)c1Br.
What is the InChIKey of 4-[(2-bromo-3-methylphenyl)carbamoyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is PGRWTLZVNCBFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O3S/c1-6-3-2-4-7(9(6)13)14-10(16)8-5-19-11(15-8)12(17)18/h2-5H,1H3,(H,14,16)(H,17,18).
What are the key properties of 4-[(2-bromo-3-methylphenyl)carbamoyl]-1,3-thiazole-2-carboxylic acid?
4-[(2-bromo-3-methylphenyl)carbamoyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 341.19 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-3-methylphenyl)carbamoyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 104892937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).