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

C26H18ClN3O3S — CID 91382443

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

1-(4-chlorophenyl)-5-[(1-methyl-2-phenoxyindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91382443) has the molecular formula C26H18ClN3O3S and a molecular weight of 487.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[(1-methyl-2-phenoxyindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-5-[(1-methyl-2-phenoxyindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 91382443
• Molecular Formula: C26H18ClN3O3S
• Molecular Weight: 487.97 g/mol
• Exact Mass: 487.08
• IUPAC Name: 1-(4-chlorophenyl)-5-[(1-methyl-2-phenoxyindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cn1c(Oc2ccccc2)c(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c2ccccc21
• InChI: InChI=1S/C26H18ClN3O3S/c1-29-22-10-6-5-9-19(22)20(25(29)33-18-7-3-2-4-8-18)15-21-23(31)28-26(34)30(24(21)32)17-13-11-16(27)12-14-17/h2-15H,1H3,(H,28,31,34)
• InChIKey: HZIUUCXLZRGYBL-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.97
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
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 1-(4-chlorophenyl)-5-[(1-methyl-2-phenoxyindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 1-(4-chlorophenyl)-5-[(1-methyl-2-phenoxyindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91382443) is 1-(4-chlorophenyl)-5-[(1-methyl-2-phenoxyindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 1-(4-chlorophenyl)-5-[(1-methyl-2-phenoxyindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cn1c(Oc2ccccc2)c(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c2ccccc21.

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

The InChIKey is HZIUUCXLZRGYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O3S/c1-29-22-10-6-5-9-19(22)20(25(29)33-18-7-3-2-4-8-18)15-21-23(31)28-26(34)30(24(21)32)17-13-11-16(27)12-14-17/h2-15H,1H3,(H,28,31,34).

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

1-(4-chlorophenyl)-5-[(1-methyl-2-phenoxyindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 487.97 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-5-[(1-methyl-2-phenoxyindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91382443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).