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

C20H11N3O6S2 — CID 6070311

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

(5Z)-3-(4-nitrophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6070311) has the molecular formula C20H11N3O6S2 and a molecular weight of 453.46 g/mol. Its IUPAC name is (5Z)-3-(4-nitrophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(4-nitrophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6070311
• Molecular Formula: C20H11N3O6S2
• Molecular Weight: 453.46 g/mol
• Exact Mass: 453.01
• IUPAC Name: (5Z)-3-(4-nitrophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC(=S)N1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C20H11N3O6S2/c24-19-18(31-20(30)21(19)12-5-7-13(8-6-12)22(25)26)11-14-9-10-17(29-14)15-3-1-2-4-16(15)23(27)28/h1-11H/b18-11-
• InChIKey: SIYOIKLKSGUSSW-WQRHYEAKSA-N
• XLogP: 5.17
• TPSA: 119.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.46
LogP ≤ 5	5.17
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 (5Z)-3-(4-nitrophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(4-nitrophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6070311) is (5Z)-3-(4-nitrophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(4-nitrophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC(=S)N1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is SIYOIKLKSGUSSW-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H11N3O6S2/c24-19-18(31-20(30)21(19)12-5-7-13(8-6-12)22(25)26)11-14-9-10-17(29-14)15-3-1-2-4-16(15)23(27)28/h1-11H/b18-11-.

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

(5Z)-3-(4-nitrophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 453.46 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(4-nitrophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6070311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).