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

C27H25NO3S2 — CID 2264476

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

(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2264476) has the molecular formula C27H25NO3S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is (5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2264476
• Molecular Formula: C27H25NO3S2
• Molecular Weight: 475.64 g/mol
• Exact Mass: 475.13
• IUPAC Name: (5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C27H25NO3S2/c1-19-8-10-21(11-9-19)18-31-23-13-12-22(16-24(23)30-2)17-25-26(29)28(27(32)33-25)15-14-20-6-4-3-5-7-20/h3-13,16-17H,14-15,18H2,1-2H3/b25-17-
• InChIKey: QPIZADGWWRLZMO-UQQQWYQISA-N
• XLogP: 6.03
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.64
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2264476) is (5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)ccc1OCc1ccc(C)cc1.

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

The InChIKey is QPIZADGWWRLZMO-UQQQWYQISA-N. The full InChI is InChI=1S/C27H25NO3S2/c1-19-8-10-21(11-9-19)18-31-23-13-12-22(16-24(23)30-2)17-25-26(29)28(27(32)33-25)15-14-20-6-4-3-5-7-20/h3-13,16-17H,14-15,18H2,1-2H3/b25-17-.

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

(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 475.64 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2264476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).