3-bromo-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid

C12H11BrN2O2S — CID 82800798

IUPAC3-bromo-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
SMILESCc1ncsc1CNc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H11BrN2O2S/c1-7-11(18-6-15-7)5-14-10-3-2-8(12(16)17)4-9(10)13/h2-4,6,14H,5H2,1H3,(H,16,17)
InChIKeyXIDATSKIUMZKIE-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.52
Rot. Bonds4

About 3-bromo-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid

3-bromo-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid (PubChem CID 82800798) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 3-bromo-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
PubChem CID82800798
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name3-bromo-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
SMILESCc1ncsc1CNc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H11BrN2O2S/c1-7-11(18-6-15-7)5-14-10-3-2-8(12(16)17)4-9(10)13/h2-4,6,14H,5H2,1H3,(H,16,17)
InChIKeyXIDATSKIUMZKIE-UHFFFAOYSA-N
XLogP3.52
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-bromo-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid?
The IUPAC name of 3-bromo-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid (CID 82800798) is 3-bromo-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid?
The canonical SMILES for 3-bromo-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid is Cc1ncsc1CNc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid?
The InChIKey is XIDATSKIUMZKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c1-7-11(18-6-15-7)5-14-10-3-2-8(12(16)17)4-9(10)13/h2-4,6,14H,5H2,1H3,(H,16,17).
What are the key properties of 3-bromo-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid?
3-bromo-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid has a molecular weight of 327.20 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid is sourced from PubChem (CID 82800798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).