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

C23H18N2O4S2 — CID 6136498

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

(5E)-3-(2,5-dimethylphenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6136498) has the molecular formula C23H18N2O4S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is (5E)-3-(2,5-dimethylphenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(2,5-dimethylphenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6136498
• Molecular Formula: C23H18N2O4S2
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.07
• IUPAC Name: (5E)-3-(2,5-dimethylphenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(C)c(N2C(=O)/C(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)SC2=S)c1
• InChI: InChI=1S/C23H18N2O4S2/c1-13-4-6-15(3)18(10-13)24-22(26)21(31-23(24)30)12-16-7-9-20(29-16)17-8-5-14(2)11-19(17)25(27)28/h4-12H,1-3H3/b21-12+
• InChIKey: PGEASNFCJKZFOP-CIAFOILYSA-N
• XLogP: 6.19
• 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	450.54
LogP ≤ 5	6.19
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 (5E)-3-(2,5-dimethylphenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(2,5-dimethylphenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6136498) is (5E)-3-(2,5-dimethylphenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(2,5-dimethylphenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C)c(N2C(=O)/C(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)SC2=S)c1.

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

The InChIKey is PGEASNFCJKZFOP-CIAFOILYSA-N. The full InChI is InChI=1S/C23H18N2O4S2/c1-13-4-6-15(3)18(10-13)24-22(26)21(31-23(24)30)12-16-7-9-20(29-16)17-8-5-14(2)11-19(17)25(27)28/h4-12H,1-3H3/b21-12+.

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

(5E)-3-(2,5-dimethylphenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 450.54 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2,5-dimethylphenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6136498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).