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

C32H31N3O2S2 — CID 6248183

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

(5Z)-5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6248183) has the molecular formula C32H31N3O2S2 and a molecular weight of 553.75 g/mol. Its IUPAC name is (5Z)-5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6248183
• Molecular Formula: C32H31N3O2S2
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.19
• IUPAC Name: (5Z)-5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c(C)c1
• InChI: InChI=1S/C32H31N3O2S2/c1-3-4-19-37-27-15-16-28(23(2)20-27)30-25(22-35(33-30)26-13-9-6-10-14-26)21-29-31(36)34(32(38)39-29)18-17-24-11-7-5-8-12-24/h5-16,20-22H,3-4,17-19H2,1-2H3/b29-21-
• InChIKey: UFIYEZCGCJGTTB-ANYBSYGZSA-N
• XLogP: 7.47
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.75
LogP ≤ 5	7.47
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 (5Z)-5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6248183) is (5Z)-5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c(C)c1.

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

The InChIKey is UFIYEZCGCJGTTB-ANYBSYGZSA-N. The full InChI is InChI=1S/C32H31N3O2S2/c1-3-4-19-37-27-15-16-28(23(2)20-27)30-25(22-35(33-30)26-13-9-6-10-14-26)21-29-31(36)34(32(38)39-29)18-17-24-11-7-5-8-12-24/h5-16,20-22H,3-4,17-19H2,1-2H3/b29-21-.

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

(5Z)-5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 553.75 g/mol, XLogP of 7.47, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6248183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).