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

C27H17FN2O4S — CID 127029196

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

3-[5-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 127029196) has the molecular formula C27H17FN2O4S and a molecular weight of 484.51 g/mol. Its IUPAC name is 3-[5-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 127029196
• Molecular Formula: C27H17FN2O4S
• Molecular Weight: 484.51 g/mol
• Exact Mass: 484.09
• IUPAC Name: 3-[5-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: O=C(O)c1cccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccc(F)cc4)C3=O)o2)c1
• InChI: InChI=1S/C27H17FN2O4S/c28-19-9-11-21(12-10-19)30-25(31)24(35-27(30)29-20-7-2-1-3-8-20)16-22-13-14-23(34-22)17-5-4-6-18(15-17)26(32)33/h1-16H,(H,32,33)/b24-16-,29-27-
• InChIKey: IGUZRZFEUOEFRL-HVSIYQNKSA-N
• XLogP: 6.59
• TPSA: 83.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.51
LogP ≤ 5	6.59
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': 'ene_rhod_G(7)', '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 3-[5-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 3-[5-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 127029196) is 3-[5-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 3-[5-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccc(F)cc4)C3=O)o2)c1.

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

The InChIKey is IGUZRZFEUOEFRL-HVSIYQNKSA-N. The full InChI is InChI=1S/C27H17FN2O4S/c28-19-9-11-21(12-10-19)30-25(31)24(35-27(30)29-20-7-2-1-3-8-20)16-22-13-14-23(34-22)17-5-4-6-18(15-17)26(32)33/h1-16H,(H,32,33)/b24-16-,29-27-.

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

3-[5-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 484.51 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 127029196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).