5-[(1-benzylindol-3-yl)methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C26H18ClN3O2S — CID 3535087

About 5-[(1-benzylindol-3-yl)methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(1-benzylindol-3-yl)methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3535087) has the molecular formula C26H18ClN3O2S and a molecular weight of 471.97 g/mol. Its IUPAC name is 5-[(1-benzylindol-3-yl)methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(1-benzylindol-3-yl)methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 3535087
• Molecular Formula: C26H18ClN3O2S
• Molecular Weight: 471.97 g/mol
• Exact Mass: 471.08
• IUPAC Name: 5-[(1-benzylindol-3-yl)methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccccc2Cl)C(=O)C1=Cc1cn(Cc2ccccc2)c2ccccc12
• InChI: InChI=1S/C26H18ClN3O2S/c27-21-11-5-7-13-23(21)30-25(32)20(24(31)28-26(30)33)14-18-16-29(15-17-8-2-1-3-9-17)22-12-6-4-10-19(18)22/h1-14,16H,15H2,(H,28,31,33)
• InChIKey: BKGKIRLLGUPIKQ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.97
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(1-benzylindol-3-yl)methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[(1-benzylindol-3-yl)methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3535087) is 5-[(1-benzylindol-3-yl)methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 5-[(1-benzylindol-3-yl)methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccccc2Cl)C(=O)C1=Cc1cn(Cc2ccccc2)c2ccccc12.

What is the InChIKey of 5-[(1-benzylindol-3-yl)methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is BKGKIRLLGUPIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O2S/c27-21-11-5-7-13-23(21)30-25(32)20(24(31)28-26(30)33)14-18-16-29(15-17-8-2-1-3-9-17)22-12-6-4-10-19(18)22/h1-14,16H,15H2,(H,28,31,33).

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

5-[(1-benzylindol-3-yl)methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 471.97 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-benzylindol-3-yl)methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3535087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).