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

C24H15F3N2O3S3 — CID 46742291

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

(5E)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 46742291) has the molecular formula C24H15F3N2O3S3 and a molecular weight of 532.59 g/mol. Its IUPAC name is (5E)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• PubChem CID: 46742291
• Molecular Formula: C24H15F3N2O3S3
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.02
• IUPAC Name: (5E)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(Sc2ccc(/C=C3/SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C24H15F3N2O3S3/c1-14-5-8-18(9-6-14)34-20-10-7-15(11-19(20)29(31)32)12-21-22(30)28(23(33)35-21)17-4-2-3-16(13-17)24(25,26)27/h2-13H,1H3/b21-12+
• InChIKey: VJAXOMCABREHHH-CIAFOILYSA-N
• XLogP: 7.48
• TPSA: 63.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	7.48
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)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 46742291) is (5E)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is Cc1ccc(Sc2ccc(/C=C3/SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)cc2[N+](=O)[O-])cc1.

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

The InChIKey is VJAXOMCABREHHH-CIAFOILYSA-N. The full InChI is InChI=1S/C24H15F3N2O3S3/c1-14-5-8-18(9-6-14)34-20-10-7-15(11-19(20)29(31)32)12-21-22(30)28(23(33)35-21)17-4-2-3-16(13-17)24(25,26)27/h2-13H,1H3/b21-12+.

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

(5E)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 532.59 g/mol, XLogP of 7.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 46742291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).