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

C22H14ClFN2O4S2 — CID 126187296

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

(5Z)-3-(3-chloro-4-fluorophenyl)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126187296) has the molecular formula C22H14ClFN2O4S2 and a molecular weight of 488.95 g/mol. Its IUPAC name is (5Z)-3-(3-chloro-4-fluorophenyl)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(3-chloro-4-fluorophenyl)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126187296
• Molecular Formula: C22H14ClFN2O4S2
• Molecular Weight: 488.95 g/mol
• Exact Mass: 488.01
• IUPAC Name: (5Z)-3-(3-chloro-4-fluorophenyl)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cc(-c2ccc(/C=C3\SC(=S)N(c4ccc(F)c(Cl)c4)C3=O)o2)c([N+](=O)[O-])cc1C
• InChI: InChI=1S/C22H14ClFN2O4S2/c1-11-7-15(18(26(28)29)8-12(11)2)19-6-4-14(30-19)10-20-21(27)25(22(31)32-20)13-3-5-17(24)16(23)9-13/h3-10H,1-2H3/b20-10-
• InChIKey: YSGWVYGKHBHFHK-JMIUGGIZSA-N
• XLogP: 6.67
• TPSA: 76.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.95
LogP ≤ 5	6.67
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)-3-(3-chloro-4-fluorophenyl)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(3-chloro-4-fluorophenyl)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126187296) is (5Z)-3-(3-chloro-4-fluorophenyl)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(3-chloro-4-fluorophenyl)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(-c2ccc(/C=C3\SC(=S)N(c4ccc(F)c(Cl)c4)C3=O)o2)c([N+](=O)[O-])cc1C.

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

The InChIKey is YSGWVYGKHBHFHK-JMIUGGIZSA-N. The full InChI is InChI=1S/C22H14ClFN2O4S2/c1-11-7-15(18(26(28)29)8-12(11)2)19-6-4-14(30-19)10-20-21(27)25(22(31)32-20)13-3-5-17(24)16(23)9-13/h3-10H,1-2H3/b20-10-.

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

(5Z)-3-(3-chloro-4-fluorophenyl)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 488.95 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3-chloro-4-fluorophenyl)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126187296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).