3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C35H37N3O4S2 — CID 4250574

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4250574) has the molecular formula C35H37N3O4S2 and a molecular weight of 627.83 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4250574
• Molecular Formula: C35H37N3O4S2
• Molecular Weight: 627.83 g/mol
• Exact Mass: 627.22
• IUPAC Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C35H37N3O4S2/c1-4-5-6-10-21-42-29-16-14-26(15-17-29)33-27(24-38(36-33)28-11-8-7-9-12-28)23-32-34(39)37(35(43)44-32)20-19-25-13-18-30(40-2)31(22-25)41-3/h7-9,11-18,22-24H,4-6,10,19-21H2,1-3H3
• InChIKey: XLXPESAHHMSRQS-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 65.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.83
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4250574) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1.

What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is XLXPESAHHMSRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O4S2/c1-4-5-6-10-21-42-29-16-14-26(15-17-29)33-27(24-38(36-33)28-11-8-7-9-12-28)23-32-34(39)37(35(43)44-32)20-19-25-13-18-30(40-2)31(22-25)41-3/h7-9,11-18,22-24H,4-6,10,19-21H2,1-3H3.

What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 627.83 g/mol, XLogP of 7.96, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4250574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).