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

C26H16FN3O4S — CID 127053310

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

3-[5-[(Z)-[3-(5-fluoro-2-pyridinyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 127053310) has the molecular formula C26H16FN3O4S and a molecular weight of 485.50 g/mol. Its IUPAC name is 3-[5-[(Z)-[3-(5-fluoro-2-pyridinyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(Z)-[3-(5-fluoro-2-pyridinyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 127053310
• Molecular Formula: C26H16FN3O4S
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.08
• IUPAC Name: 3-[5-[(Z)-[3-(5-fluoro-2-pyridinyl)-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)cn4)C3=O)o2)c1
• InChI: InChI=1S/C26H16FN3O4S/c27-18-9-12-23(28-15-18)30-24(31)22(35-26(30)29-19-7-2-1-3-8-19)14-20-10-11-21(34-20)16-5-4-6-17(13-16)25(32)33/h1-15H,(H,32,33)/b22-14-,29-26-
• InChIKey: HJLHPONAHNNPNR-BUGKFGNISA-N
• XLogP: 5.99
• TPSA: 96.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(5-fluoro-2-pyridinyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 3-[5-[(Z)-[3-(5-fluoro-2-pyridinyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 127053310) is 3-[5-[(Z)-[3-(5-fluoro-2-pyridinyl)-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-(5-fluoro-2-pyridinyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 3-[5-[(Z)-[3-(5-fluoro-2-pyridinyl)-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)cn4)C3=O)o2)c1.

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

The InChIKey is HJLHPONAHNNPNR-BUGKFGNISA-N. The full InChI is InChI=1S/C26H16FN3O4S/c27-18-9-12-23(28-15-18)30-24(31)22(35-26(30)29-19-7-2-1-3-8-19)14-20-10-11-21(34-20)16-5-4-6-17(13-16)25(32)33/h1-15H,(H,32,33)/b22-14-,29-26-.

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

3-[5-[(Z)-[3-(5-fluoro-2-pyridinyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 485.50 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(Z)-[3-(5-fluoro-2-pyridinyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 127053310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).