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

C29H33N3O2S2 — CID 3845126

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

5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3845126) has the molecular formula C29H33N3O2S2 and a molecular weight of 519.74 g/mol. Its IUPAC name is 5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3845126
• Molecular Formula: C29H33N3O2S2
• Molecular Weight: 519.74 g/mol
• Exact Mass: 519.20
• IUPAC Name: 5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCCCC)cc2C)SC1=S
• InChI: InChI=1S/C29H33N3O2S2/c1-4-6-11-16-31-28(33)26(36-29(31)35)19-22-20-32(23-12-9-8-10-13-23)30-27(22)25-15-14-24(18-21(25)3)34-17-7-5-2/h8-10,12-15,18-20H,4-7,11,16-17H2,1-3H3
• InChIKey: HLJANJGTOTXPQQ-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.74
LogP ≤ 5	7.42
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-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3845126) is 5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCCCC)cc2C)SC1=S.

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

The InChIKey is HLJANJGTOTXPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2S2/c1-4-6-11-16-31-28(33)26(36-29(31)35)19-22-20-32(23-12-9-8-10-13-23)30-27(22)25-15-14-24(18-21(25)3)34-17-7-5-2/h8-10,12-15,18-20H,4-7,11,16-17H2,1-3H3.

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

5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 519.74 g/mol, XLogP of 7.42, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3845126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).