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

C19H12N2O4S — CID 1075904

IUPAC4-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIInChI=1S/C19H12N2O4S/c22-17(23)11-5-7-13(8-6-11)20-19-21-15(10-26-19)14-9-12-3-1-2-4-16(12)25-18(14)24/h1-10H,(H,20,21)(H,22,23)
InChIKeyBBLHJIPPKXCMMS-UHFFFAOYSA-N
MW364.38 g/mol
LogP4.36
Rot. Bonds4

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

4-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid (PubChem CID 1075904) has the molecular formula C19H12N2O4S and a molecular weight of 364.38 g/mol. Its IUPAC name is 4-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid
PubChem CID1075904
Molecular FormulaC19H12N2O4S
Molecular Weight364.38 g/mol
Exact Mass364.05
IUPAC Name4-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIInChI=1S/C19H12N2O4S/c22-17(23)11-5-7-13(8-6-11)20-19-21-15(10-26-19)14-9-12-3-1-2-4-16(12)25-18(14)24/h1-10H,(H,20,21)(H,22,23)
InChIKeyBBLHJIPPKXCMMS-UHFFFAOYSA-N
XLogP4.36
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-(2-oxochromen-3-yl)-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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid (CID 1075904) is 4-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1.
What is the InChIKey of 4-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
The InChIKey is BBLHJIPPKXCMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O4S/c22-17(23)11-5-7-13(8-6-11)20-19-21-15(10-26-19)14-9-12-3-1-2-4-16(12)25-18(14)24/h1-10H,(H,20,21)(H,22,23).
What are the key properties of 4-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
4-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid has a molecular weight of 364.38 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 1075904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).