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

C21H12ClFN2O4S2 — CID 5057765

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

3-(3-chloro-4-fluorophenyl)-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5057765) has the molecular formula C21H12ClFN2O4S2 and a molecular weight of 474.92 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(3-chloro-4-fluorophenyl)-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5057765
• Molecular Formula: C21H12ClFN2O4S2
• Molecular Weight: 474.92 g/mol
• Exact Mass: 473.99
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1c(-c2ccc(C=C3SC(=S)N(c4ccc(F)c(Cl)c4)C3=O)o2)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C21H12ClFN2O4S2/c1-11-14(3-2-4-17(11)25(27)28)18-8-6-13(29-18)10-19-20(26)24(21(30)31-19)12-5-7-16(23)15(22)9-12/h2-10H,1H3
• InChIKey: UYTGODACDBAEOS-UHFFFAOYSA-N
• XLogP: 6.36
• 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	474.92
LogP ≤ 5	6.36
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 3-(3-chloro-4-fluorophenyl)-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5057765) is 3-(3-chloro-4-fluorophenyl)-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1c(-c2ccc(C=C3SC(=S)N(c4ccc(F)c(Cl)c4)C3=O)o2)cccc1[N+](=O)[O-].

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

The InChIKey is UYTGODACDBAEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClFN2O4S2/c1-11-14(3-2-4-17(11)25(27)28)18-8-6-13(29-18)10-19-20(26)24(21(30)31-19)12-5-7-16(23)15(22)9-12/h2-10H,1H3.

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

3-(3-chloro-4-fluorophenyl)-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 474.92 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-fluorophenyl)-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5057765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).