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

C31H22ClN3O2S2 — CID 4597529

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

2-benzoyl-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 4597529) has the molecular formula C31H22ClN3O2S2 and a molecular weight of 568.12 g/mol. Its IUPAC name is 2-benzoyl-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-benzoyl-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: 4597529
• Molecular Formula: C31H22ClN3O2S2
• Molecular Weight: 568.12 g/mol
• Exact Mass: 567.08
• IUPAC Name: 2-benzoyl-4-(4-chlorophenyl)-7-[(4-methylphenyl)methylidene]-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
• SMILES: Cc1ccc(C=C2SC3(SC(C(=O)c4ccccc4)=NN3c3ccc(Cl)cc3)N(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C31H22ClN3O2S2/c1-21-12-14-22(15-13-21)20-27-30(37)34(25-10-6-3-7-11-25)31(38-27)35(26-18-16-24(32)17-19-26)33-29(39-31)28(36)23-8-4-2-5-9-23/h2-20H,1H3
• InChIKey: DMJPFKQODWPTMY-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 52.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.12
LogP ≤ 5	7.83
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-benzoyl-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-benzoyl-4-(4-chlorophenyl)-7-[(4-methylphenyl)methylidene]-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one (CID 4597529) is 2-benzoyl-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-benzoyl-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-benzoyl-4-(4-chlorophenyl)-7-[(4-methylphenyl)methylidene]-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one is Cc1ccc(C=C2SC3(SC(C(=O)c4ccccc4)=NN3c3ccc(Cl)cc3)N(c3ccccc3)C2=O)cc1.

What is the InChIKey of 2-benzoyl-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 DMJPFKQODWPTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClN3O2S2/c1-21-12-14-22(15-13-21)20-27-30(37)34(25-10-6-3-7-11-25)31(38-27)35(26-18-16-24(32)17-19-26)33-29(39-31)28(36)23-8-4-2-5-9-23/h2-20H,1H3.

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

2-benzoyl-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 568.12 g/mol, XLogP of 7.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzoyl-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 4597529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).