[(5Z)-5-[[3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate

C33H32FNO5S2 — CID 58205937

About [(5Z)-5-[[3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate

[(5Z)-5-[[3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate (PubChem CID 58205937) has the molecular formula C33H32FNO5S2 and a molecular weight of 605.75 g/mol. Its IUPAC name is [(5Z)-5-[[3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate.

Molecular Properties

• Compound Name: [(5Z)-5-[[3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate
• PubChem CID: 58205937
• Molecular Formula: C33H32FNO5S2
• Molecular Weight: 605.75 g/mol
• Exact Mass: 605.17
• IUPAC Name: [(5Z)-5-[[3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate
• SMILES: O=COCN1C(=O)/C(=C/c2ccc(OCCc3ccc(F)cc3)c(OC(c3ccccc3)C3CCCCC3)c2)SC1=S
• InChI: InChI=1S/C33H32FNO5S2/c34-27-14-11-23(12-15-27)17-18-39-28-16-13-24(20-30-32(37)35(21-38-22-36)33(41)42-30)19-29(28)40-31(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1,3-4,7-8,11-16,19-20,22,26,31H,2,5-6,9-10,17-18,21H2/b30-20-
• InChIKey: KFPICTSPQJXJGF-COEJQBHMSA-N
• XLogP: 7.48
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.75
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [(5Z)-5-[[3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate?

The IUPAC name of [(5Z)-5-[[3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate (CID 58205937) is [(5Z)-5-[[3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate.

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

The canonical SMILES for [(5Z)-5-[[3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate is O=COCN1C(=O)/C(=C/c2ccc(OCCc3ccc(F)cc3)c(OC(c3ccccc3)C3CCCCC3)c2)SC1=S.

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

The InChIKey is KFPICTSPQJXJGF-COEJQBHMSA-N. The full InChI is InChI=1S/C33H32FNO5S2/c34-27-14-11-23(12-15-27)17-18-39-28-16-13-24(20-30-32(37)35(21-38-22-36)33(41)42-30)19-29(28)40-31(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1,3-4,7-8,11-16,19-20,22,26,31H,2,5-6,9-10,17-18,21H2/b30-20-.

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

[(5Z)-5-[[3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate has a molecular weight of 605.75 g/mol, XLogP of 7.48, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(5Z)-5-[[3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate is sourced from PubChem (CID 58205937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).