5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one

C33H27N3O2S2 — CID 3445047

About 5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one

5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one (PubChem CID 3445047) has the molecular formula C33H27N3O2S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is 5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: 5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one
• PubChem CID: 3445047
• Molecular Formula: C33H27N3O2S2
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.15
• IUPAC Name: 5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one
• SMILES: CCOc1ccc(N2C(=O)SC(=Cc3ccc(N4N=C(c5ccccc5)CC4c4ccccc4)cc3)C2=S)cc1
• InChI: InChI=1S/C33H27N3O2S2/c1-2-38-28-19-17-26(18-20-28)35-32(39)31(40-33(35)37)21-23-13-15-27(16-14-23)36-30(25-11-7-4-8-12-25)22-29(34-36)24-9-5-3-6-10-24/h3-21,30H,2,22H2,1H3
• InChIKey: CBPJXLMRUALTHR-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 45.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one?

The IUPAC name of 5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one (CID 3445047) is 5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one.

What is the SMILES notation for 5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one?

The canonical SMILES for 5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one is CCOc1ccc(N2C(=O)SC(=Cc3ccc(N4N=C(c5ccccc5)CC4c4ccccc4)cc3)C2=S)cc1.

What is the InChIKey of 5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one?

The InChIKey is CBPJXLMRUALTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O2S2/c1-2-38-28-19-17-26(18-20-28)35-32(39)31(40-33(35)37)21-23-13-15-27(16-14-23)36-30(25-11-7-4-8-12-25)22-29(34-36)24-9-5-3-6-10-24/h3-21,30H,2,22H2,1H3.

What are the key properties of 5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one?

5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one has a molecular weight of 561.73 g/mol, XLogP of 8.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 3445047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).