5-[[5-bromo-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H14BrN3O3S — CID 71562019

About 5-[[5-bromo-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[5-bromo-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 71562019) has the molecular formula C24H14BrN3O3S and a molecular weight of 504.37 g/mol. Its IUPAC name is 5-[[5-bromo-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[5-bromo-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 71562019
• Molecular Formula: C24H14BrN3O3S
• Molecular Weight: 504.37 g/mol
• Exact Mass: 502.99
• IUPAC Name: 5-[[5-bromo-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)NC(=O)C1=Cc1cn(C(=O)c2cccc3ccccc23)c2ccc(Br)cc12
• InChI: InChI=1S/C24H14BrN3O3S/c25-15-8-9-20-18(11-15)14(10-19-21(29)26-24(32)27-22(19)30)12-28(20)23(31)17-7-3-5-13-4-1-2-6-16(13)17/h1-12H,(H2,26,27,29,30,32)
• InChIKey: HAATXHHNAFKKOB-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 80.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.37
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[5-bromo-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 71562019) is 5-[[5-bromo-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[[5-bromo-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[[5-bromo-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1cn(C(=O)c2cccc3ccccc23)c2ccc(Br)cc12.

What is the InChIKey of 5-[[5-bromo-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is HAATXHHNAFKKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BrN3O3S/c25-15-8-9-20-18(11-15)14(10-19-21(29)26-24(32)27-22(19)30)12-28(20)23(31)17-7-3-5-13-4-1-2-6-16(13)17/h1-12H,(H2,26,27,29,30,32).

What are the key properties of 5-[[5-bromo-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[[5-bromo-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 504.37 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-bromo-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 71562019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).