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

C29H31N3O3S2 — CID 3752781

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

5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3752781) has the molecular formula C29H31N3O3S2 and a molecular weight of 533.72 g/mol. Its IUPAC name is 5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3752781
• Molecular Formula: C29H31N3O3S2
• Molecular Weight: 533.72 g/mol
• Exact Mass: 533.18
• IUPAC Name: 5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(CC3CCCO3)C2=O)c(C)c1
• InChI: InChI=1S/C29H31N3O3S2/c1-3-4-14-34-23-12-13-25(20(2)16-23)27-21(18-32(30-27)22-9-6-5-7-10-22)17-26-28(33)31(29(36)37-26)19-24-11-8-15-35-24/h5-7,9-10,12-13,16-18,24H,3-4,8,11,14-15,19H2,1-2H3
• InChIKey: ZMTYDVCRQHRESI-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 56.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.72
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3752781) is 5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(CC3CCCO3)C2=O)c(C)c1.

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

The InChIKey is ZMTYDVCRQHRESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S2/c1-3-4-14-34-23-12-13-25(20(2)16-23)27-21(18-32(30-27)22-9-6-5-7-10-22)17-26-28(33)31(29(36)37-26)19-24-11-8-15-35-24/h5-7,9-10,12-13,16-18,24H,3-4,8,11,14-15,19H2,1-2H3.

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

5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 533.72 g/mol, XLogP of 6.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3752781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).