3-(2-methylpropyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C30H27N3O2S2 — CID 4699785

About 3-(2-methylpropyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(2-methylpropyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4699785) has the molecular formula C30H27N3O2S2 and a molecular weight of 525.70 g/mol. Its IUPAC name is 3-(2-methylpropyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(2-methylpropyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4699785
• Molecular Formula: C30H27N3O2S2
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.15
• IUPAC Name: 3-(2-methylpropyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(C)CN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(OCc3ccccc3)c2)SC1=S
• InChI: InChI=1S/C30H27N3O2S2/c1-21(2)18-32-29(34)27(37-30(32)36)17-24-19-33(25-13-7-4-8-14-25)31-28(24)23-12-9-15-26(16-23)35-20-22-10-5-3-6-11-22/h3-17,19,21H,18,20H2,1-2H3
• InChIKey: VRKPGIABRJXIAP-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	6.98
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(2-methylpropyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4699785) is 3-(2-methylpropyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(2-methylpropyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(2-methylpropyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)CN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(OCc3ccccc3)c2)SC1=S.

What is the InChIKey of 3-(2-methylpropyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is VRKPGIABRJXIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O2S2/c1-21(2)18-32-29(34)27(37-30(32)36)17-24-19-33(25-13-7-4-8-14-25)31-28(24)23-12-9-15-26(16-23)35-20-22-10-5-3-6-11-22/h3-17,19,21H,18,20H2,1-2H3.

What are the key properties of 3-(2-methylpropyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-(2-methylpropyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 525.70 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methylpropyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4699785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).