(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C25H20ClNO2S2 — CID 6136329

About (5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6136329) has the molecular formula C25H20ClNO2S2 and a molecular weight of 466.03 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6136329
• Molecular Formula: C25H20ClNO2S2
• Molecular Weight: 466.03 g/mol
• Exact Mass: 465.06
• IUPAC Name: (5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)cc3)SC2=S)cc1
• InChI: InChI=1S/C25H20ClNO2S2/c1-2-17-5-11-21(12-6-17)27-24(28)23(31-25(27)30)15-18-7-13-22(14-8-18)29-16-19-3-9-20(26)10-4-19/h3-15H,2,16H2,1H3/b23-15-
• InChIKey: RODATBKOAQELLW-HAHDFKILSA-N
• XLogP: 6.89
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.03
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
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-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6136329) is (5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)cc3)SC2=S)cc1.

What is the InChIKey of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is RODATBKOAQELLW-HAHDFKILSA-N. The full InChI is InChI=1S/C25H20ClNO2S2/c1-2-17-5-11-21(12-6-17)27-24(28)23(31-25(27)30)15-18-7-13-22(14-8-18)29-16-19-3-9-20(26)10-4-19/h3-15H,2,16H2,1H3/b23-15-.

What are the key properties of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 466.03 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6136329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).