4-[[4-(2,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid

C16H12N2O4S — CID 87078168

IUPAC4-[[4-(2,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(-c3cc(O)ccc3O)cs2)cc1
InChIInChI=1S/C16H12N2O4S/c19-11-5-6-14(20)12(7-11)13-8-23-16(18-13)17-10-3-1-9(2-4-10)15(21)22/h1-8,19-20H,(H,17,18)(H,21,22)
InChIKeyYYTBMXPLMCQBHL-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.66
Rot. Bonds4

About 4-[[4-(2,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid

4-[[4-(2,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid (PubChem CID 87078168) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is 4-[[4-(2,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
PubChem CID87078168
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Name4-[[4-(2,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(-c3cc(O)ccc3O)cs2)cc1
InChIInChI=1S/C16H12N2O4S/c19-11-5-6-14(20)12(7-11)13-8-23-16(18-13)17-10-3-1-9(2-4-10)15(21)22/h1-8,19-20H,(H,17,18)(H,21,22)
InChIKeyYYTBMXPLMCQBHL-UHFFFAOYSA-N
XLogP3.66
TPSA102.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 4-[[4-(2,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]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

1-[4-[[4-(5-chloro-2-hydroxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 84564308
4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 877536
4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]benzoic acid
CID 704429
4-[2-[4-(hydroxymethyl)anilino]-1,3-thiazol-4-yl]benzene-1,3-diol
CID 126613345
4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 10150294
4-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 23889662
1-[3-[[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 1075902
4-[[4-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 1117208
5-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-hydroxybenzoic acid
CID 695891
4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzoic acid
CID 58911122
2-(2-amino-1,3-thiazol-4-yl)benzene-1,4-diol
CID 13437302
N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 53390146

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(2,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid (CID 87078168) is 4-[[4-(2,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(2,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(2,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nc(-c3cc(O)ccc3O)cs2)cc1.
What is the InChIKey of 4-[[4-(2,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The InChIKey is YYTBMXPLMCQBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S/c19-11-5-6-14(20)12(7-11)13-8-23-16(18-13)17-10-3-1-9(2-4-10)15(21)22/h1-8,19-20H,(H,17,18)(H,21,22).
What are the key properties of 4-[[4-(2,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
4-[[4-(2,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid has a molecular weight of 328.35 g/mol, XLogP of 3.66, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 87078168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).