5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C31H29N3O2S2 — CID 3854737

About 5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3854737) has the molecular formula C31H29N3O2S2 and a molecular weight of 539.73 g/mol. Its IUPAC name is 5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3854737
• Molecular Formula: C31H29N3O2S2
• Molecular Weight: 539.73 g/mol
• Exact Mass: 539.17
• IUPAC Name: 5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(C(C)c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C31H29N3O2S2/c1-3-4-19-36-27-17-15-24(16-18-27)29-25(21-33(32-29)26-13-9-6-10-14-26)20-28-30(35)34(31(37)38-28)22(2)23-11-7-5-8-12-23/h5-18,20-22H,3-4,19H2,1-2H3
• InChIKey: RBHWUIMNBAIBPL-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.73
LogP ≤ 5	7.68
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': '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 5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3854737) is 5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(C(C)c3ccccc3)C2=O)cc1.

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

The InChIKey is RBHWUIMNBAIBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O2S2/c1-3-4-19-36-27-17-15-24(16-18-27)29-25(21-33(32-29)26-13-9-6-10-14-26)20-28-30(35)34(31(37)38-28)22(2)23-11-7-5-8-12-23/h5-18,20-22H,3-4,19H2,1-2H3.

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

5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 539.73 g/mol, XLogP of 7.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3854737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).