7-[(4-bromophenyl)methylidene]-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide

C31H23BrN4O2S2 — CID 5000308

About 7-[(4-bromophenyl)methylidene]-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide

7-[(4-bromophenyl)methylidene]-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide (PubChem CID 5000308) has the molecular formula C31H23BrN4O2S2 and a molecular weight of 627.59 g/mol. Its IUPAC name is 7-[(4-bromophenyl)methylidene]-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide.

Molecular Properties

• Compound Name: 7-[(4-bromophenyl)methylidene]-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide
• PubChem CID: 5000308
• Molecular Formula: C31H23BrN4O2S2
• Molecular Weight: 627.59 g/mol
• Exact Mass: 626.04
• IUPAC Name: 7-[(4-bromophenyl)methylidene]-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide
• SMILES: Cc1ccc(N2N=C(C(=O)Nc3ccccc3)SC23SC(=Cc2ccc(Br)cc2)C(=O)N3c2ccccc2)cc1
• InChI: InChI=1S/C31H23BrN4O2S2/c1-21-12-18-26(19-13-21)36-31(40-29(34-36)28(37)33-24-8-4-2-5-9-24)35(25-10-6-3-7-11-25)30(38)27(39-31)20-22-14-16-23(32)17-15-22/h2-20H,1H3,(H,33,37)
• InChIKey: XWXYBPRJSJCGQJ-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 65.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.59
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
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 7-[(4-bromophenyl)methylidene]-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide?

The IUPAC name of 7-[(4-bromophenyl)methylidene]-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide (CID 5000308) is 7-[(4-bromophenyl)methylidene]-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide.

What is the SMILES notation for 7-[(4-bromophenyl)methylidene]-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide?

The canonical SMILES for 7-[(4-bromophenyl)methylidene]-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide is Cc1ccc(N2N=C(C(=O)Nc3ccccc3)SC23SC(=Cc2ccc(Br)cc2)C(=O)N3c2ccccc2)cc1.

What is the InChIKey of 7-[(4-bromophenyl)methylidene]-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide?

The InChIKey is XWXYBPRJSJCGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BrN4O2S2/c1-21-12-18-26(19-13-21)36-31(40-29(34-36)28(37)33-24-8-4-2-5-9-24)35(25-10-6-3-7-11-25)30(38)27(39-31)20-22-14-16-23(32)17-15-22/h2-20H,1H3,(H,33,37).

What are the key properties of 7-[(4-bromophenyl)methylidene]-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide?

7-[(4-bromophenyl)methylidene]-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide has a molecular weight of 627.59 g/mol, XLogP of 7.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-bromophenyl)methylidene]-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide is sourced from PubChem (CID 5000308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).