2-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

C27H19N3O4S — CID 126171537

About 2-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

2-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126171537) has the molecular formula C27H19N3O4S and a molecular weight of 481.53 g/mol. Its IUPAC name is 2-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 126171537
• Molecular Formula: C27H19N3O4S
• Molecular Weight: 481.53 g/mol
• Exact Mass: 481.11
• IUPAC Name: 2-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: O=C(O)c1ccccc1-c1ccc(/C=C2/S/C(=N\c3ccccc3)N(Cc3cccnc3)C2=O)o1
• InChI: InChI=1S/C27H19N3O4S/c31-25-24(15-20-12-13-23(34-20)21-10-4-5-11-22(21)26(32)33)35-27(29-19-8-2-1-3-9-19)30(25)17-18-7-6-14-28-16-18/h1-16H,17H2,(H,32,33)/b24-15+,29-27-
• InChIKey: VJUBBPWZEFSPDY-BEJYLZJOSA-N
• XLogP: 5.84
• TPSA: 96.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.53
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 126171537) is 2-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 2-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 2-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is O=C(O)c1ccccc1-c1ccc(/C=C2/S/C(=N\c3ccccc3)N(Cc3cccnc3)C2=O)o1.

What is the InChIKey of 2-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is VJUBBPWZEFSPDY-BEJYLZJOSA-N. The full InChI is InChI=1S/C27H19N3O4S/c31-25-24(15-20-12-13-23(34-20)21-10-4-5-11-22(21)26(32)33)35-27(29-19-8-2-1-3-9-19)30(25)17-18-7-6-14-28-16-18/h1-16H,17H2,(H,32,33)/b24-15+,29-27-.

What are the key properties of 2-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

2-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 481.53 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126171537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).