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

C20H10ClFN2O4S2 — CID 2288039

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

(5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2288039) has the molecular formula C20H10ClFN2O4S2 and a molecular weight of 460.90 g/mol. Its IUPAC name is (5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2288039
• Molecular Formula: C20H10ClFN2O4S2
• Molecular Weight: 460.90 g/mol
• Exact Mass: 459.98
• IUPAC Name: (5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccc(-c3ccc(F)c(Cl)c3)o2)SC(=S)N1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C20H10ClFN2O4S2/c21-15-8-11(4-6-16(15)22)17-7-5-14(28-17)10-18-19(25)23(20(29)30-18)12-2-1-3-13(9-12)24(26)27/h1-10H/b18-10-
• InChIKey: TXTNZRSGDVCISP-ZDLGFXPLSA-N
• XLogP: 6.05
• TPSA: 76.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.90
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2288039) is (5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(-c3ccc(F)c(Cl)c3)o2)SC(=S)N1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is TXTNZRSGDVCISP-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H10ClFN2O4S2/c21-15-8-11(4-6-16(15)22)17-7-5-14(28-17)10-18-19(25)23(20(29)30-18)12-2-1-3-13(9-12)24(26)27/h1-10H/b18-10-.

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

(5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 460.90 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2288039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).