(5E)-3-(1,3-benzodioxol-5-yl)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H16N2O6S2 — CID 126350735

About (5E)-3-(1,3-benzodioxol-5-yl)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(1,3-benzodioxol-5-yl)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126350735) has the molecular formula C23H16N2O6S2 and a molecular weight of 480.52 g/mol. Its IUPAC name is (5E)-3-(1,3-benzodioxol-5-yl)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(1,3-benzodioxol-5-yl)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126350735
• Molecular Formula: C23H16N2O6S2
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.04
• IUPAC Name: (5E)-3-(1,3-benzodioxol-5-yl)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cc(-c2ccc(/C=C3/SC(=S)N(c4ccc5c(c4)OCO5)C3=O)o2)cc([N+](=O)[O-])c1C
• InChI: InChI=1S/C23H16N2O6S2/c1-12-7-14(8-17(13(12)2)25(27)28)18-6-4-16(31-18)10-21-22(26)24(23(32)33-21)15-3-5-19-20(9-15)30-11-29-19/h3-10H,11H2,1-2H3/b21-10+
• InChIKey: GYHQGFRUEKNFPW-UFFVCSGVSA-N
• XLogP: 5.61
• TPSA: 95.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(1,3-benzodioxol-5-yl)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(1,3-benzodioxol-5-yl)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126350735) is (5E)-3-(1,3-benzodioxol-5-yl)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(1,3-benzodioxol-5-yl)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(1,3-benzodioxol-5-yl)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(-c2ccc(/C=C3/SC(=S)N(c4ccc5c(c4)OCO5)C3=O)o2)cc([N+](=O)[O-])c1C.

What is the InChIKey of (5E)-3-(1,3-benzodioxol-5-yl)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is GYHQGFRUEKNFPW-UFFVCSGVSA-N. The full InChI is InChI=1S/C23H16N2O6S2/c1-12-7-14(8-17(13(12)2)25(27)28)18-6-4-16(31-18)10-21-22(26)24(23(32)33-21)15-3-5-19-20(9-15)30-11-29-19/h3-10H,11H2,1-2H3/b21-10+.

What are the key properties of (5E)-3-(1,3-benzodioxol-5-yl)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(1,3-benzodioxol-5-yl)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 480.52 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(1,3-benzodioxol-5-yl)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126350735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).