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

C24H25NO4S2 — CID 19199416

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

ethyl 4-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 19199416) has the molecular formula C24H25NO4S2 and a molecular weight of 455.60 g/mol. Its IUPAC name is ethyl 4-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• PubChem CID: 19199416
• Molecular Formula: C24H25NO4S2
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.12
• IUPAC Name: ethyl 4-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• SMILES: CCOC(=O)CCCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)cc2)SC1=S
• InChI: InChI=1S/C24H25NO4S2/c1-3-28-22(26)8-5-13-25-23(27)21(31-24(25)30)15-18-9-11-20(12-10-18)29-16-19-7-4-6-17(2)14-19/h4,6-7,9-12,14-15H,3,5,8,13,16H2,1-2H3/b21-15+
• InChIKey: GGAVDNHLDZLSMH-RCCKNPSSSA-N
• XLogP: 5.12
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	5.12
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 ethyl 4-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The IUPAC name of ethyl 4-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 19199416) is ethyl 4-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

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

The canonical SMILES for ethyl 4-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is CCOC(=O)CCCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)cc2)SC1=S.

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

The InChIKey is GGAVDNHLDZLSMH-RCCKNPSSSA-N. The full InChI is InChI=1S/C24H25NO4S2/c1-3-28-22(26)8-5-13-25-23(27)21(31-24(25)30)15-18-9-11-20(12-10-18)29-16-19-7-4-6-17(2)14-19/h4,6-7,9-12,14-15H,3,5,8,13,16H2,1-2H3/b21-15+.

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

ethyl 4-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 455.60 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 19199416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).