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

C22H15FN2O4S2 — CID 126335577

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

(5Z)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126335577) has the molecular formula C22H15FN2O4S2 and a molecular weight of 454.50 g/mol. Its IUPAC name is (5Z)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126335577
• Molecular Formula: C22H15FN2O4S2
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.05
• IUPAC Name: (5Z)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cc(-c2ccc(/C=C3\SC(=S)N(c4cccc(F)c4)C3=O)o2)cc([N+](=O)[O-])c1C
• InChI: InChI=1S/C22H15FN2O4S2/c1-12-8-14(9-18(13(12)2)25(27)28)19-7-6-17(29-19)11-20-21(26)24(22(30)31-20)16-5-3-4-15(23)10-16/h3-11H,1-2H3/b20-11-
• InChIKey: FOJCJSRWHMUOGL-JAIQZWGSSA-N
• XLogP: 6.02
• TPSA: 76.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.50
LogP ≤ 5	6.02
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-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126335577) is (5Z)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(-c2ccc(/C=C3\SC(=S)N(c4cccc(F)c4)C3=O)o2)cc([N+](=O)[O-])c1C.

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

The InChIKey is FOJCJSRWHMUOGL-JAIQZWGSSA-N. The full InChI is InChI=1S/C22H15FN2O4S2/c1-12-8-14(9-18(13(12)2)25(27)28)19-7-6-17(29-19)11-20-21(26)24(22(30)31-20)16-5-3-4-15(23)10-16/h3-11H,1-2H3/b20-11-.

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

(5Z)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 454.50 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126335577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).