(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C25H27NO3S2 — CID 126350763

About (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126350763) has the molecular formula C25H27NO3S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126350763
• Molecular Formula: C25H27NO3S2
• Molecular Weight: 453.63 g/mol
• Exact Mass: 453.14
• IUPAC Name: (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCc1cc(/C=C2/SC(=S)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1OCC
• InChI: InChI=1S/C25H27NO3S2/c1-6-9-19-13-18(14-21(28-7-2)23(19)29-8-3)15-22-24(27)26(25(30)31-22)20-11-10-16(4)17(5)12-20/h6,10-15H,1,7-9H2,2-5H3/b22-15+
• InChIKey: HFBRIQVQKSEJLT-PXLXIMEGSA-N
• XLogP: 6.24
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.63
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126350763) is (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCc1cc(/C=C2/SC(=S)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1OCC.

What is the InChIKey of (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is HFBRIQVQKSEJLT-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H27NO3S2/c1-6-9-19-13-18(14-21(28-7-2)23(19)29-8-3)15-22-24(27)26(25(30)31-22)20-11-10-16(4)17(5)12-20/h6,10-15H,1,7-9H2,2-5H3/b22-15+.

What are the key properties of (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 453.63 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126350763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).