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

C21H18N2O5S2 — CID 126339374

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

(5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126339374) has the molecular formula C21H18N2O5S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is (5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126339374
• Molecular Formula: C21H18N2O5S2
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.07
• IUPAC Name: (5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCc1cc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OC
• InChI: InChI=1S/C21H18N2O5S2/c1-4-6-14-9-13(10-17(27-2)19(14)28-3)11-18-20(24)22(21(29)30-18)15-7-5-8-16(12-15)23(25)26/h4-5,7-12H,1,6H2,2-3H3/b18-11+
• InChIKey: RKLXQYYAGZADIC-WOJGMQOQSA-N
• XLogP: 4.75
• TPSA: 81.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	4.75
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126339374) is (5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCc1cc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OC.

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

The InChIKey is RKLXQYYAGZADIC-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H18N2O5S2/c1-4-6-14-9-13(10-17(27-2)19(14)28-3)11-18-20(24)22(21(29)30-18)15-7-5-8-16(12-15)23(25)26/h4-5,7-12H,1,6H2,2-3H3/b18-11+.

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

(5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 442.52 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126339374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).