(5Z)-5-[(E)-3-(4-chlorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H18ClNO2S2 — CID 11836081

About (5Z)-5-[(E)-3-(4-chlorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(E)-3-(4-chlorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 11836081) has the molecular formula C26H18ClNO2S2 and a molecular weight of 476.02 g/mol. Its IUPAC name is (5Z)-5-[(E)-3-(4-chlorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(E)-3-(4-chlorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 11836081
• Molecular Formula: C26H18ClNO2S2
• Molecular Weight: 476.02 g/mol
• Exact Mass: 475.05
• IUPAC Name: (5Z)-5-[(E)-3-(4-chlorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1NC(=S)S/C1=C(/C=C(\CC(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccccc1
• InChI: InChI=1S/C26H18ClNO2S2/c27-21-13-11-17(12-14-21)20(16-23(29)19-9-5-2-6-10-19)15-22(18-7-3-1-4-8-18)24-25(30)28-26(31)32-24/h1-15H,16H2,(H,28,30,31)/b20-15+,24-22-
• InChIKey: CRSZQINWTRBXRQ-ADGFTTEDSA-N
• XLogP: 6.56
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.02
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(E)-3-(4-chlorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(E)-3-(4-chlorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 11836081) is (5Z)-5-[(E)-3-(4-chlorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(E)-3-(4-chlorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(E)-3-(4-chlorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C(/C=C(\CC(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccccc1.

What is the InChIKey of (5Z)-5-[(E)-3-(4-chlorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is CRSZQINWTRBXRQ-ADGFTTEDSA-N. The full InChI is InChI=1S/C26H18ClNO2S2/c27-21-13-11-17(12-14-21)20(16-23(29)19-9-5-2-6-10-19)15-22(18-7-3-1-4-8-18)24-25(30)28-26(31)32-24/h1-15H,16H2,(H,28,30,31)/b20-15+,24-22-.

What are the key properties of (5Z)-5-[(E)-3-(4-chlorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(E)-3-(4-chlorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 476.02 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(E)-3-(4-chlorophenyl)-5-oxo-1,5-diphenylpent-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 11836081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).