4-[[2-(1,3-benzothiazol-2-yl)pyridine-3-carbonyl]amino]benzoic acid

C20H13N3O3S — CID 7708266

IUPAC4-[[2-(1,3-benzothiazol-2-yl)pyridine-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cccnc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H13N3O3S/c24-18(22-13-9-7-12(8-10-13)20(25)26)14-4-3-11-21-17(14)19-23-15-5-1-2-6-16(15)27-19/h1-11H,(H,22,24)(H,25,26)
InChIKeyGSTLLVMLMYRVDP-UHFFFAOYSA-N
MW375.41 g/mol
LogP4.31
Rot. Bonds4

About 4-[[2-(1,3-benzothiazol-2-yl)pyridine-3-carbonyl]amino]benzoic acid

4-[[2-(1,3-benzothiazol-2-yl)pyridine-3-carbonyl]amino]benzoic acid (PubChem CID 7708266) has the molecular formula C20H13N3O3S and a molecular weight of 375.41 g/mol. Its IUPAC name is 4-[[2-(1,3-benzothiazol-2-yl)pyridine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(1,3-benzothiazol-2-yl)pyridine-3-carbonyl]amino]benzoic acid
PubChem CID7708266
Molecular FormulaC20H13N3O3S
Molecular Weight375.41 g/mol
Exact Mass375.07
IUPAC Name4-[[2-(1,3-benzothiazol-2-yl)pyridine-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cccnc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H13N3O3S/c24-18(22-13-9-7-12(8-10-13)20(25)26)14-4-3-11-21-17(14)19-23-15-5-1-2-6-16(15)27-19/h1-11H,(H,22,24)(H,25,26)
InChIKeyGSTLLVMLMYRVDP-UHFFFAOYSA-N
XLogP4.31
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-(1,3-benzothiazol-2-yl)pyridine-3-carbonyl]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-[[2-(1,3-benzothiazol-2-yl)pyridine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(1,3-benzothiazol-2-yl)pyridine-3-carbonyl]amino]benzoic acid (CID 7708266) is 4-[[2-(1,3-benzothiazol-2-yl)pyridine-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(1,3-benzothiazol-2-yl)pyridine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(1,3-benzothiazol-2-yl)pyridine-3-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2cccnc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[[2-(1,3-benzothiazol-2-yl)pyridine-3-carbonyl]amino]benzoic acid?
The InChIKey is GSTLLVMLMYRVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O3S/c24-18(22-13-9-7-12(8-10-13)20(25)26)14-4-3-11-21-17(14)19-23-15-5-1-2-6-16(15)27-19/h1-11H,(H,22,24)(H,25,26).
What are the key properties of 4-[[2-(1,3-benzothiazol-2-yl)pyridine-3-carbonyl]amino]benzoic acid?
4-[[2-(1,3-benzothiazol-2-yl)pyridine-3-carbonyl]amino]benzoic acid has a molecular weight of 375.41 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,3-benzothiazol-2-yl)pyridine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 7708266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).