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

C27H16F2N2O3S2 — CID 127029175

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

3-[5-[(Z)-[3-(4-fluorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid (PubChem CID 127029175) has the molecular formula C27H16F2N2O3S2 and a molecular weight of 518.57 g/mol. Its IUPAC name is 3-[5-[(Z)-[3-(4-fluorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(Z)-[3-(4-fluorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid
• PubChem CID: 127029175
• Molecular Formula: C27H16F2N2O3S2
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.06
• IUPAC Name: 3-[5-[(Z)-[3-(4-fluorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid
• SMILES: O=C(O)c1cccc(-c2ccc(/C=C3\S/C(=N\c4ccc(F)cc4)N(c4ccc(F)cc4)C3=O)s2)c1
• InChI: InChI=1S/C27H16F2N2O3S2/c28-18-4-8-20(9-5-18)30-27-31(21-10-6-19(29)7-11-21)25(32)24(36-27)15-22-12-13-23(35-22)16-2-1-3-17(14-16)26(33)34/h1-15H,(H,33,34)/b24-15-,30-27-
• InChIKey: DDRAWXSMUBJWIA-UGWSDFGRSA-N
• XLogP: 7.20
• TPSA: 69.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	7.20
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)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid?

The IUPAC name of 3-[5-[(Z)-[3-(4-fluorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid (CID 127029175) is 3-[5-[(Z)-[3-(4-fluorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid.

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

The canonical SMILES for 3-[5-[(Z)-[3-(4-fluorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(/C=C3\S/C(=N\c4ccc(F)cc4)N(c4ccc(F)cc4)C3=O)s2)c1.

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

The InChIKey is DDRAWXSMUBJWIA-UGWSDFGRSA-N. The full InChI is InChI=1S/C27H16F2N2O3S2/c28-18-4-8-20(9-5-18)30-27-31(21-10-6-19(29)7-11-21)25(32)24(36-27)15-22-12-13-23(35-22)16-2-1-3-17(14-16)26(33)34/h1-15H,(H,33,34)/b24-15-,30-27-.

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

3-[5-[(Z)-[3-(4-fluorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid has a molecular weight of 518.57 g/mol, XLogP of 7.20, 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)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 127029175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).