4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid

C12H11BrN2O2S — CID 114907279

IUPAC4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
SMILESCc1csc(CNc2cc(Br)ccc2C(=O)O)n1
InChIInChI=1S/C12H11BrN2O2S/c1-7-6-18-11(15-7)5-14-10-4-8(13)2-3-9(10)12(16)17/h2-4,6,14H,5H2,1H3,(H,16,17)
InChIKeyLGHVFHHYBYVHBM-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.52
Rot. Bonds4

About 4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid

4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid (PubChem CID 114907279) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
PubChem CID114907279
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
SMILESCc1csc(CNc2cc(Br)ccc2C(=O)O)n1
InChIInChI=1S/C12H11BrN2O2S/c1-7-6-18-11(15-7)5-14-10-4-8(13)2-3-9(10)12(16)17/h2-4,6,14H,5H2,1H3,(H,16,17)
InChIKeyLGHVFHHYBYVHBM-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 4-bromo-2-[(4-methyl-1,3-thiazol-2-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

Related Compounds

5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
CID 62516219
4-bromo-2-[(5-methylpyrazin-2-yl)methylamino]benzoic acid
CID 114907355
4-bromo-2-[(3-methylphenyl)methylamino]benzoic acid
CID 114907249
6-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]pyrimidine-4-carboxylic acid
CID 107553402
1-(4-bromo-2-fluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 115586850
2-(2-aminopropylamino)-4-bromobenzoic acid
CID 70654767
3,5-difluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
CID 63185095
N,N-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzamide
CID 115688049
4-[(5-bromo-2-methylanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103239529
1-[(4-methyl-1,3-thiazol-2-yl)methylamino]isoquinoline-4-carboxylic acid
CID 106766779
N,2-dimethyl-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzamide
CID 115688065
6-methyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]pyridine-3-carboxylic acid
CID 81244674

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid?
The IUPAC name of 4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid (CID 114907279) is 4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid is Cc1csc(CNc2cc(Br)ccc2C(=O)O)n1.
What is the InChIKey of 4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid?
The InChIKey is LGHVFHHYBYVHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c1-7-6-18-11(15-7)5-14-10-4-8(13)2-3-9(10)12(16)17/h2-4,6,14H,5H2,1H3,(H,16,17).
What are the key properties of 4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid?
4-bromo-2-[(4-methyl-1,3-thiazol-2-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 4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 114907279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).