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

C27H17FN2O3S2 — CID 177426913

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

4-[5-[(E)-[3-(4-fluorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid (PubChem CID 177426913) has the molecular formula C27H17FN2O3S2 and a molecular weight of 500.58 g/mol. Its IUPAC name is 4-[5-[(E)-[3-(4-fluorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(E)-[3-(4-fluorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid
• PubChem CID: 177426913
• Molecular Formula: C27H17FN2O3S2
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.07
• IUPAC Name: 4-[5-[(E)-[3-(4-fluorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccccc4)N(c4ccc(F)cc4)C3=O)s2)cc1
• InChI: InChI=1S/C27H17FN2O3S2/c28-19-10-12-21(13-11-19)30-25(31)24(35-27(30)29-20-4-2-1-3-5-20)16-22-14-15-23(34-22)17-6-8-18(9-7-17)26(32)33/h1-16H,(H,32,33)/b24-16+,29-27-
• InChIKey: HSCSGBLWVDGKRT-ZQUZUHTASA-N
• XLogP: 7.06
• TPSA: 69.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[5-[(E)-[3-(4-fluorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid (CID 177426913) is 4-[5-[(E)-[3-(4-fluorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid.

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

The canonical SMILES for 4-[5-[(E)-[3-(4-fluorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccccc4)N(c4ccc(F)cc4)C3=O)s2)cc1.

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

The InChIKey is HSCSGBLWVDGKRT-ZQUZUHTASA-N. The full InChI is InChI=1S/C27H17FN2O3S2/c28-19-10-12-21(13-11-19)30-25(31)24(35-27(30)29-20-4-2-1-3-5-20)16-22-14-15-23(34-22)17-6-8-18(9-7-17)26(32)33/h1-16H,(H,32,33)/b24-16+,29-27-.

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

4-[5-[(E)-[3-(4-fluorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid has a molecular weight of 500.58 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(E)-[3-(4-fluorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 177426913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).