3-(2-methylpropyl)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H23N3OS2 — CID 4282341

About 3-(2-methylpropyl)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(2-methylpropyl)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4282341) has the molecular formula C27H23N3OS2 and a molecular weight of 469.64 g/mol. Its IUPAC name is 3-(2-methylpropyl)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(2-methylpropyl)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4282341
• Molecular Formula: C27H23N3OS2
• Molecular Weight: 469.64 g/mol
• Exact Mass: 469.13
• IUPAC Name: 3-(2-methylpropyl)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(C)CN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)SC1=S
• InChI: InChI=1S/C27H23N3OS2/c1-18(2)16-29-26(31)24(33-27(29)32)15-22-17-30(23-10-4-3-5-11-23)28-25(22)21-13-12-19-8-6-7-9-20(19)14-21/h3-15,17-18H,16H2,1-2H3
• InChIKey: FCPJCWZAWGFRHC-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 38.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.64
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(2-methylpropyl)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4282341) is 3-(2-methylpropyl)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(2-methylpropyl)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)CN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)SC1=S.

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

The InChIKey is FCPJCWZAWGFRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3OS2/c1-18(2)16-29-26(31)24(33-27(29)32)15-22-17-30(23-10-4-3-5-11-23)28-25(22)21-13-12-19-8-6-7-9-20(19)14-21/h3-15,17-18H,16H2,1-2H3.

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

3-(2-methylpropyl)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 469.64 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methylpropyl)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4282341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).