2-acetyl-4-(4-chlorophenyl)-7-[(4-methylphenyl)methylidene]-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one

C26H20ClN3O2S2 — CID 3290995

About 2-acetyl-4-(4-chlorophenyl)-7-[(4-methylphenyl)methylidene]-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one

2-acetyl-4-(4-chlorophenyl)-7-[(4-methylphenyl)methylidene]-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one (PubChem CID 3290995) has the molecular formula C26H20ClN3O2S2 and a molecular weight of 506.05 g/mol. Its IUPAC name is 2-acetyl-4-(4-chlorophenyl)-7-[(4-methylphenyl)methylidene]-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one.

Molecular Properties

• Compound Name: 2-acetyl-4-(4-chlorophenyl)-7-[(4-methylphenyl)methylidene]-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
• PubChem CID: 3290995
• Molecular Formula: C26H20ClN3O2S2
• Molecular Weight: 506.05 g/mol
• Exact Mass: 505.07
• IUPAC Name: 2-acetyl-4-(4-chlorophenyl)-7-[(4-methylphenyl)methylidene]-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
• SMILES: CC(=O)C1=NN(c2ccc(Cl)cc2)C2(SC(=Cc3ccc(C)cc3)C(=O)N2c2ccccc2)S1
• InChI: InChI=1S/C26H20ClN3O2S2/c1-17-8-10-19(11-9-17)16-23-25(32)29(21-6-4-3-5-7-21)26(33-23)30(28-24(34-26)18(2)31)22-14-12-20(27)13-15-22/h3-16H,1-2H3
• InChIKey: HZUTUKGKEABAII-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 52.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.05
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-(4-chlorophenyl)-7-[(4-methylphenyl)methylidene]-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?

The IUPAC name of 2-acetyl-4-(4-chlorophenyl)-7-[(4-methylphenyl)methylidene]-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one (CID 3290995) is 2-acetyl-4-(4-chlorophenyl)-7-[(4-methylphenyl)methylidene]-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one.

What is the SMILES notation for 2-acetyl-4-(4-chlorophenyl)-7-[(4-methylphenyl)methylidene]-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?

The canonical SMILES for 2-acetyl-4-(4-chlorophenyl)-7-[(4-methylphenyl)methylidene]-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one is CC(=O)C1=NN(c2ccc(Cl)cc2)C2(SC(=Cc3ccc(C)cc3)C(=O)N2c2ccccc2)S1.

What is the InChIKey of 2-acetyl-4-(4-chlorophenyl)-7-[(4-methylphenyl)methylidene]-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?

The InChIKey is HZUTUKGKEABAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O2S2/c1-17-8-10-19(11-9-17)16-23-25(32)29(21-6-4-3-5-7-21)26(33-23)30(28-24(34-26)18(2)31)22-14-12-20(27)13-15-22/h3-16H,1-2H3.

What are the key properties of 2-acetyl-4-(4-chlorophenyl)-7-[(4-methylphenyl)methylidene]-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?

2-acetyl-4-(4-chlorophenyl)-7-[(4-methylphenyl)methylidene]-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one has a molecular weight of 506.05 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-4-(4-chlorophenyl)-7-[(4-methylphenyl)methylidene]-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one is sourced from PubChem (CID 3290995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).