(5E)-3-(4-methylphenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H18N2O3S3 — CID 6007340

About (5E)-3-(4-methylphenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(4-methylphenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6007340) has the molecular formula C24H18N2O3S3 and a molecular weight of 478.62 g/mol. Its IUPAC name is (5E)-3-(4-methylphenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(4-methylphenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6007340
• Molecular Formula: C24H18N2O3S3
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.05
• IUPAC Name: (5E)-3-(4-methylphenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(Sc2ccc(/C=C3/SC(=S)N(c4ccc(C)cc4)C3=O)cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C24H18N2O3S3/c1-15-3-8-18(9-4-15)25-23(27)22(32-24(25)30)14-17-7-12-21(20(13-17)26(28)29)31-19-10-5-16(2)6-11-19/h3-14H,1-2H3/b22-14+
• InChIKey: NTWYCOBZZUGTLN-HYARGMPZSA-N
• XLogP: 6.77
• TPSA: 63.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	6.77
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-(4-methylphenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(4-methylphenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6007340) is (5E)-3-(4-methylphenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(4-methylphenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(Sc2ccc(/C=C3/SC(=S)N(c4ccc(C)cc4)C3=O)cc2[N+](=O)[O-])cc1.

What is the InChIKey of (5E)-3-(4-methylphenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NTWYCOBZZUGTLN-HYARGMPZSA-N. The full InChI is InChI=1S/C24H18N2O3S3/c1-15-3-8-18(9-4-15)25-23(27)22(32-24(25)30)14-17-7-12-21(20(13-17)26(28)29)31-19-10-5-16(2)6-11-19/h3-14H,1-2H3/b22-14+.

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

(5E)-3-(4-methylphenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 478.62 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-methylphenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6007340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).