5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one

C32H39N3O2S2 — CID 5221145

About 5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5221145) has the molecular formula C32H39N3O2S2 and a molecular weight of 561.82 g/mol. Its IUPAC name is 5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5221145
• Molecular Formula: C32H39N3O2S2
• Molecular Weight: 561.82 g/mol
• Exact Mass: 561.25
• IUPAC Name: 5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCCCC)c(C)c2)SC1=S
• InChI: InChI=1S/C32H39N3O2S2/c1-4-6-8-9-10-14-19-34-31(36)29(39-32(34)38)22-26-23-35(27-15-12-11-13-16-27)33-30(26)25-17-18-28(24(3)21-25)37-20-7-5-2/h11-13,15-18,21-23H,4-10,14,19-20H2,1-3H3
• InChIKey: MTVQMCFFWPHZRA-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.82
LogP ≤ 5	8.59
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-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5221145) is 5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCCCC)c(C)c2)SC1=S.

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

The InChIKey is MTVQMCFFWPHZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O2S2/c1-4-6-8-9-10-14-19-34-31(36)29(39-32(34)38)22-26-23-35(27-15-12-11-13-16-27)33-30(26)25-17-18-28(24(3)21-25)37-20-7-5-2/h11-13,15-18,21-23H,4-10,14,19-20H2,1-3H3.

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

5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 561.82 g/mol, XLogP of 8.59, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5221145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).