(5Z)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C27H18ClFN2O3S — CID 132603072

About (5Z)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 132603072) has the molecular formula C27H18ClFN2O3S and a molecular weight of 504.97 g/mol. Its IUPAC name is (5Z)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 132603072
• Molecular Formula: C27H18ClFN2O3S
• Molecular Weight: 504.97 g/mol
• Exact Mass: 504.07
• IUPAC Name: (5Z)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(/N=C2\S/C(=C\c3ccc(-c4ccccc4Cl)o3)C(=O)N2c2ccc(F)cc2)cc1
• InChI: InChI=1S/C27H18ClFN2O3S/c1-33-20-12-8-18(9-13-20)30-27-31(19-10-6-17(29)7-11-19)26(32)25(35-27)16-21-14-15-24(34-21)22-4-2-3-5-23(22)28/h2-16H,1H3/b25-16-,30-27-
• InChIKey: FDTMWVLTSLIOCY-CRYDUDPSSA-N
• XLogP: 7.56
• TPSA: 55.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.97
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
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 (5Z)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 132603072) is (5Z)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(/N=C2\S/C(=C\c3ccc(-c4ccccc4Cl)o3)C(=O)N2c2ccc(F)cc2)cc1.

What is the InChIKey of (5Z)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is FDTMWVLTSLIOCY-CRYDUDPSSA-N. The full InChI is InChI=1S/C27H18ClFN2O3S/c1-33-20-12-8-18(9-13-20)30-27-31(19-10-6-17(29)7-11-19)26(32)25(35-27)16-21-14-15-24(34-21)22-4-2-3-5-23(22)28/h2-16H,1H3/b25-16-,30-27-.

What are the key properties of (5Z)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

(5Z)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 504.97 g/mol, XLogP of 7.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 132603072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).