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

C28H21N3O3S2 — CID 3789415

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

3-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3789415) has the molecular formula C28H21N3O3S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3789415
• Molecular Formula: C28H21N3O3S2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.10
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)cc1
• InChI: InChI=1S/C28H21N3O3S2/c1-18-7-10-20(11-8-18)26-21(16-31(29-26)22-5-3-2-4-6-22)14-25-27(32)30(28(35)36-25)15-19-9-12-23-24(13-19)34-17-33-23/h2-14,16H,15,17H2,1H3
• InChIKey: SOPVIZYVQRPSPP-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 56.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	5.98
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3789415) is 3-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)cc1.

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

The InChIKey is SOPVIZYVQRPSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O3S2/c1-18-7-10-20(11-8-18)26-21(16-31(29-26)22-5-3-2-4-6-22)14-25-27(32)30(28(35)36-25)15-19-9-12-23-24(13-19)34-17-33-23/h2-14,16H,15,17H2,1H3.

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

3-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 511.63 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3789415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).