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

C19H11ClN2O5S2 — CID 6136473

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

(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6136473) has the molecular formula C19H11ClN2O5S2 and a molecular weight of 446.89 g/mol. Its IUPAC name is (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6136473
• Molecular Formula: C19H11ClN2O5S2
• Molecular Weight: 446.89 g/mol
• Exact Mass: 445.98
• IUPAC Name: (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC(=S)N1Cc1ccco1
• InChI: InChI=1S/C19H11ClN2O5S2/c20-15-8-11(22(24)25)3-5-14(15)16-6-4-12(27-16)9-17-18(23)21(19(28)29-17)10-13-2-1-7-26-13/h1-9H,10H2/b17-9+
• InChIKey: DXGSWBWWPOMYIW-RQZCQDPDSA-N
• XLogP: 5.50
• TPSA: 89.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.89
LogP ≤ 5	5.50
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': '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)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6136473) is (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC(=S)N1Cc1ccco1.

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

The InChIKey is DXGSWBWWPOMYIW-RQZCQDPDSA-N. The full InChI is InChI=1S/C19H11ClN2O5S2/c20-15-8-11(22(24)25)3-5-14(15)16-6-4-12(27-16)9-17-18(23)21(19(28)29-17)10-13-2-1-7-26-13/h1-9H,10H2/b17-9+.

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

(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 446.89 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6136473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).