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

C16H12N2O4S — CID 705543

IUPAC3-[[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(-c3ccc(O)cc3O)cs2)c1
InChIInChI=1S/C16H12N2O4S/c19-11-4-5-12(14(20)7-11)13-8-23-16(18-13)17-10-3-1-2-9(6-10)15(21)22/h1-8,19-20H,(H,17,18)(H,21,22)
InChIKeyOSICASGPBKFBQV-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.66
Rot. Bonds4

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

3-[[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid (PubChem CID 705543) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is 3-[[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
PubChem CID705543
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Name3-[[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(-c3ccc(O)cc3O)cs2)c1
InChIInChI=1S/C16H12N2O4S/c19-11-4-5-12(14(20)7-11)13-8-23-16(18-13)17-10-3-1-2-9(6-10)15(21)22/h1-8,19-20H,(H,17,18)(H,21,22)
InChIKeyOSICASGPBKFBQV-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

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Related Compounds

4-{[4-(4-Fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid
CID 695906
4-{[4-(2-Methoxyphenyl)-1,3-thiazol-2-yl]amino}benzoic acid
CID 24776309
4-{[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid
CID 2212684
4-[(4-Phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 877536
4-{[4-(2,4-Dihydroxyphenyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
CID 2175556
3-[4-(2-Oxo-2H-chromen-3-yl)-thiazol-2-ylamino]-benzoic acid
CID 1075903
4-[(4-Phenyl-1,3-thiazol-2-yl)amino]benzoic acid hydrobromide
CID 2877404
2-Carboxy-5-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]phenolate
CID 54704766
4-{[4-(2,4-Dihydroxyphenyl)-1,3-thiazol-2-yl]amino}benzoic acid
CID 705545
2-Hydroxy-5-{[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]amino}benzoic acid
CID 1192043
N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 53390146
N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-4-(hydroxymethyl)benzamide
CID 71537811

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid (CID 705543) is 3-[[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2nc(-c3ccc(O)cc3O)cs2)c1.
What is the InChIKey of 3-[[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The InChIKey is OSICASGPBKFBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S/c19-11-4-5-12(14(20)7-11)13-8-23-16(18-13)17-10-3-1-2-9(6-10)15(21)22/h1-8,19-20H,(H,17,18)(H,21,22).
What are the key properties of 3-[[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
3-[[4-(2,4-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 3-[[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 705543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).