[5-[[3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate

C31H30FNO7S2 — CID 76702157

About [5-[[3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate

[5-[[3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate (PubChem CID 76702157) has the molecular formula C31H30FNO7S2 and a molecular weight of 611.71 g/mol. Its IUPAC name is [5-[[3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate.

Molecular Properties

• Compound Name: [5-[[3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate
• PubChem CID: 76702157
• Molecular Formula: C31H30FNO7S2
• Molecular Weight: 611.71 g/mol
• Exact Mass: 611.14
• IUPAC Name: [5-[[3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate
• SMILES: COCC(COC)(Oc1cc(C=C2SC(=S)N(COC=O)C2=O)ccc1OCCc1ccc(F)cc1)c1ccccc1
• InChI: InChI=1S/C31H30FNO7S2/c1-36-18-31(19-37-2,24-6-4-3-5-7-24)40-27-16-23(17-28-29(35)33(20-38-21-34)30(41)42-28)10-13-26(27)39-15-14-22-8-11-25(32)12-9-22/h3-13,16-17,21H,14-15,18-20H2,1-2H3
• InChIKey: YBFPZJMOKPIPJF-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 83.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 [5-[[3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate?

The IUPAC name of [5-[[3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate (CID 76702157) is [5-[[3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate.

What is the SMILES notation for [5-[[3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate?

The canonical SMILES for [5-[[3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate is COCC(COC)(Oc1cc(C=C2SC(=S)N(COC=O)C2=O)ccc1OCCc1ccc(F)cc1)c1ccccc1.

What is the InChIKey of [5-[[3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate?

The InChIKey is YBFPZJMOKPIPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FNO7S2/c1-36-18-31(19-37-2,24-6-4-3-5-7-24)40-27-16-23(17-28-29(35)33(20-38-21-34)30(41)42-28)10-13-26(27)39-15-14-22-8-11-25(32)12-9-22/h3-13,16-17,21H,14-15,18-20H2,1-2H3.

What are the key properties of [5-[[3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate?

[5-[[3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate has a molecular weight of 611.71 g/mol, XLogP of 5.35, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate is sourced from PubChem (CID 76702157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).