3-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid

C18H15N3O4S — CID 135457767

IUPAC3-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid
SMILESO=C(CC1S/C(=N/c2ccccc2)NC1=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H15N3O4S/c22-15(19-13-8-4-5-11(9-13)17(24)25)10-14-16(23)21-18(26-14)20-12-6-2-1-3-7-12/h1-9,14H,10H2,(H,19,22)(H,24,25)(H,20,21,23)
InChIKeyXUQMMNGYEROGAT-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.63
Rot. Bonds5

About 3-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid

3-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid (PubChem CID 135457767) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is 3-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid
PubChem CID135457767
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name3-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid
SMILESO=C(CC1S/C(=N/c2ccccc2)NC1=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H15N3O4S/c22-15(19-13-8-4-5-11(9-13)17(24)25)10-14-16(23)21-18(26-14)20-12-6-2-1-3-7-12/h1-9,14H,10H2,(H,19,22)(H,24,25)(H,20,21,23)
InChIKeyXUQMMNGYEROGAT-UHFFFAOYSA-N
XLogP2.63
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]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 3-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid (CID 135457767) is 3-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid is O=C(CC1S/C(=N/c2ccccc2)NC1=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid?
The InChIKey is XUQMMNGYEROGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c22-15(19-13-8-4-5-11(9-13)17(24)25)10-14-16(23)21-18(26-14)20-12-6-2-1-3-7-12/h1-9,14H,10H2,(H,19,22)(H,24,25)(H,20,21,23).
What are the key properties of 3-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid?
3-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid has a molecular weight of 369.40 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 135457767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).