4-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylbenzoic acid

C11H9BrN2O2S — CID 79398841

IUPAC4-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylbenzoic acid
SMILESCc1cc(Nc2nc(Br)cs2)ccc1C(=O)O
InChIInChI=1S/C11H9BrN2O2S/c1-6-4-7(2-3-8(6)10(15)16)13-11-14-9(12)5-17-11/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKeyYDUNPDYCEZHYEY-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.66
Rot. Bonds3

About 4-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylbenzoic acid

4-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylbenzoic acid (PubChem CID 79398841) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is 4-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylbenzoic acid
PubChem CID79398841
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC Name4-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylbenzoic acid
SMILESCc1cc(Nc2nc(Br)cs2)ccc1C(=O)O
InChIInChI=1S/C11H9BrN2O2S/c1-6-4-7(2-3-8(6)10(15)16)13-11-14-9(12)5-17-11/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKeyYDUNPDYCEZHYEY-UHFFFAOYSA-N
XLogP3.66
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-methylbenzoic acid
CID 62963351
4-bromo-N-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-amine
CID 79398809
2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxylic acid
CID 79024072
4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid
CID 107575463
4-bromo-N-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 79400359
2-hydroxy-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 695875
4-bromo-N-(6-bromonaphthalen-2-yl)-1,3-thiazol-2-amine
CID 81259901
2-methyl-4-[(3-methylpyrazin-2-yl)amino]benzoic acid
CID 83065152
2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 104781916
5-[(4-bromo-1,3-thiazol-2-yl)amino]isoindole-1,3-dione
CID 79400610
2-methyl-5-(1,3-thiazol-2-ylamino)benzoic acid
CID 63654743
4-(3,4-difluoroanilino)-2-methylbenzoic acid
CID 113399992

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylbenzoic acid?
The IUPAC name of 4-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylbenzoic acid (CID 79398841) is 4-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylbenzoic acid is Cc1cc(Nc2nc(Br)cs2)ccc1C(=O)O.
What is the InChIKey of 4-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylbenzoic acid?
The InChIKey is YDUNPDYCEZHYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c1-6-4-7(2-3-8(6)10(15)16)13-11-14-9(12)5-17-11/h2-5H,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylbenzoic acid?
4-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylbenzoic acid has a molecular weight of 313.18 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 79398841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).