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

C29H25N3OS2 — CID 4710555

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

3-cyclohexyl-5-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4710555) has the molecular formula C29H25N3OS2 and a molecular weight of 495.67 g/mol. Its IUPAC name is 3-cyclohexyl-5-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-5-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4710555
• Molecular Formula: C29H25N3OS2
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.14
• IUPAC Name: 3-cyclohexyl-5-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2cn(-c3ccccc3)nc2-c2cccc3ccccc23)SC(=S)N1C1CCCCC1
• InChI: InChI=1S/C29H25N3OS2/c33-28-26(35-29(34)32(28)23-14-5-2-6-15-23)18-21-19-31(22-12-3-1-4-13-22)30-27(21)25-17-9-11-20-10-7-8-16-24(20)25/h1,3-4,7-13,16-19,23H,2,5-6,14-15H2
• InChIKey: MGJVNBJTDBEDLC-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 38.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	7.23
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-cyclohexyl-5-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-cyclohexyl-5-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4710555) is 3-cyclohexyl-5-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-cyclohexyl-5-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2cn(-c3ccccc3)nc2-c2cccc3ccccc23)SC(=S)N1C1CCCCC1.

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

The InChIKey is MGJVNBJTDBEDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3OS2/c33-28-26(35-29(34)32(28)23-14-5-2-6-15-23)18-21-19-31(22-12-3-1-4-13-22)30-27(21)25-17-9-11-20-10-7-8-16-24(20)25/h1,3-4,7-13,16-19,23H,2,5-6,14-15H2.

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

3-cyclohexyl-5-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 495.67 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-5-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4710555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).