(5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H27NO4S2 — CID 1295017

About (5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1295017) has the molecular formula C25H27NO4S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is (5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 1295017
• Molecular Formula: C25H27NO4S2
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.14
• IUPAC Name: (5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C25H27NO4S2/c1-3-28-22-13-19(10-11-21(22)30-16-18-8-6-17(2)7-9-18)14-23-24(27)26(25(31)32-23)15-20-5-4-12-29-20/h6-11,13-14,20H,3-5,12,15-16H2,1-2H3/b23-14-/t20-/m0/s1
• InChIKey: LFJKNSUNGOFYPF-FVHJOOJJSA-N
• XLogP: 5.35
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1295017) is (5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OCc1ccc(C)cc1.

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

The InChIKey is LFJKNSUNGOFYPF-FVHJOOJJSA-N. The full InChI is InChI=1S/C25H27NO4S2/c1-3-28-22-13-19(10-11-21(22)30-16-18-8-6-17(2)7-9-18)14-23-24(27)26(25(31)32-23)15-20-5-4-12-29-20/h6-11,13-14,20H,3-5,12,15-16H2,1-2H3/b23-14-/t20-/m0/s1.

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

(5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 469.63 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1295017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).