(5E)-1-(3-chlorophenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C27H20ClN3O2S — CID 126001196

About (5E)-1-(3-chlorophenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(3-chlorophenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126001196) has the molecular formula C27H20ClN3O2S and a molecular weight of 486.00 g/mol. Its IUPAC name is (5E)-1-(3-chlorophenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(3-chlorophenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126001196
• Molecular Formula: C27H20ClN3O2S
• Molecular Weight: 486.00 g/mol
• Exact Mass: 485.10
• IUPAC Name: (5E)-1-(3-chlorophenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1cccc(Cn2cc(/C=C3\C(=O)NC(=S)N(c4cccc(Cl)c4)C3=O)c3ccccc32)c1
• InChI: InChI=1S/C27H20ClN3O2S/c1-17-6-4-7-18(12-17)15-30-16-19(22-10-2-3-11-24(22)30)13-23-25(32)29-27(34)31(26(23)33)21-9-5-8-20(28)14-21/h2-14,16H,15H2,1H3,(H,29,32,34)/b23-13+
• InChIKey: ZSFCHSQTVCCKSP-YDZHTSKRSA-N
• XLogP: 5.48
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.00
LogP ≤ 5	5.48
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 (5E)-1-(3-chlorophenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(3-chlorophenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126001196) is (5E)-1-(3-chlorophenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-1-(3-chlorophenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cccc(Cn2cc(/C=C3\C(=O)NC(=S)N(c4cccc(Cl)c4)C3=O)c3ccccc32)c1.

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

The InChIKey is ZSFCHSQTVCCKSP-YDZHTSKRSA-N. The full InChI is InChI=1S/C27H20ClN3O2S/c1-17-6-4-7-18(12-17)15-30-16-19(22-10-2-3-11-24(22)30)13-23-25(32)29-27(34)31(26(23)33)21-9-5-8-20(28)14-21/h2-14,16H,15H2,1H3,(H,29,32,34)/b23-13+.

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

(5E)-1-(3-chlorophenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 486.00 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-chlorophenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126001196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).