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

C19H12N2O4S — CID 1075903

IUPAC3-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)c1
InChIInChI=1S/C19H12N2O4S/c22-17(23)12-5-3-6-13(8-12)20-19-21-15(10-26-19)14-9-11-4-1-2-7-16(11)25-18(14)24/h1-10H,(H,20,21)(H,22,23)
InChIKeyAEBLQVAVGGNJDT-UHFFFAOYSA-N
MW364.38 g/mol
LogP4.36
Rot. Bonds4

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

3-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid (PubChem CID 1075903) has the molecular formula C19H12N2O4S and a molecular weight of 364.38 g/mol. Its IUPAC name is 3-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid
PubChem CID1075903
Molecular FormulaC19H12N2O4S
Molecular Weight364.38 g/mol
Exact Mass364.05
IUPAC Name3-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)c1
InChIInChI=1S/C19H12N2O4S/c22-17(23)12-5-3-6-13(8-12)20-19-21-15(10-26-19)14-9-11-4-1-2-7-16(11)25-18(14)24/h1-10H,(H,20,21)(H,22,23)
InChIKeyAEBLQVAVGGNJDT-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid (CID 1075903) is 3-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)c1.
What is the InChIKey of 3-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
The InChIKey is AEBLQVAVGGNJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O4S/c22-17(23)12-5-3-6-13(8-12)20-19-21-15(10-26-19)14-9-11-4-1-2-7-16(11)25-18(14)24/h1-10H,(H,20,21)(H,22,23).
What are the key properties of 3-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
3-[[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 3-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 1075903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).