3-(3,4-dimethylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H16N2O3S2 — CID 1420774

About 3-(3,4-dimethylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(3,4-dimethylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1420774) has the molecular formula C20H16N2O3S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(3,4-dimethylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 1420774
• Molecular Formula: C20H16N2O3S2
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.06
• IUPAC Name: 3-(3,4-dimethylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(N2C(=O)C(=CC=Cc3ccccc3[N+](=O)[O-])SC2=S)cc1C
• InChI: InChI=1S/C20H16N2O3S2/c1-13-10-11-16(12-14(13)2)21-19(23)18(27-20(21)26)9-5-7-15-6-3-4-8-17(15)22(24)25/h3-12H,1-2H3
• InChIKey: ZSEJCEVIWOMSEZ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 63.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(3,4-dimethylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(3,4-dimethylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1420774) is 3-(3,4-dimethylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(3,4-dimethylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(3,4-dimethylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)C(=CC=Cc3ccccc3[N+](=O)[O-])SC2=S)cc1C.

What is the InChIKey of 3-(3,4-dimethylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZSEJCEVIWOMSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S2/c1-13-10-11-16(12-14(13)2)21-19(23)18(27-20(21)26)9-5-7-15-6-3-4-8-17(15)22(24)25/h3-12H,1-2H3.

What are the key properties of 3-(3,4-dimethylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-(3,4-dimethylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 396.49 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dimethylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1420774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).