N-(4-fluorophenyl)-3-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C32H25FN2O4S2 — CID 126108296

About N-(4-fluorophenyl)-3-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

N-(4-fluorophenyl)-3-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 126108296) has the molecular formula C32H25FN2O4S2 and a molecular weight of 584.69 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-3-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 126108296
• Molecular Formula: C32H25FN2O4S2
• Molecular Weight: 584.69 g/mol
• Exact Mass: 584.12
• IUPAC Name: N-(4-fluorophenyl)-3-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)Nc4ccc(F)cc4)c3)C2=O)ccc1OCc1cccc(C)c1
• InChI: InChI=1S/C32H25FN2O4S2/c1-20-5-3-6-22(15-20)19-39-27-14-9-21(16-28(27)38-2)17-29-31(37)35(32(40)41-29)26-8-4-7-23(18-26)30(36)34-25-12-10-24(33)11-13-25/h3-18H,19H2,1-2H3,(H,34,36)/b29-17+
• InChIKey: ZQPBJVPNHYDPKS-STBIYBPSSA-N
• XLogP: 7.38
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.69
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
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 N-(4-fluorophenyl)-3-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of N-(4-fluorophenyl)-3-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 126108296) is N-(4-fluorophenyl)-3-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for N-(4-fluorophenyl)-3-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for N-(4-fluorophenyl)-3-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)Nc4ccc(F)cc4)c3)C2=O)ccc1OCc1cccc(C)c1.

What is the InChIKey of N-(4-fluorophenyl)-3-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is ZQPBJVPNHYDPKS-STBIYBPSSA-N. The full InChI is InChI=1S/C32H25FN2O4S2/c1-20-5-3-6-22(15-20)19-39-27-14-9-21(16-28(27)38-2)17-29-31(37)35(32(40)41-29)26-8-4-7-23(18-26)30(36)34-25-12-10-24(33)11-13-25/h3-18H,19H2,1-2H3,(H,34,36)/b29-17+.

What are the key properties of N-(4-fluorophenyl)-3-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

N-(4-fluorophenyl)-3-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 584.69 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-3-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 126108296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).