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

C28H24ClN3O3S — CID 4518451

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

5-[[1-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 4518451) has the molecular formula C28H24ClN3O3S and a molecular weight of 518.04 g/mol. Its IUPAC name is 5-[[1-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[1-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 4518451
• Molecular Formula: C28H24ClN3O3S
• Molecular Weight: 518.04 g/mol
• Exact Mass: 517.12
• IUPAC Name: 5-[[1-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCOc1ccc(N2C(=O)C(=Cc3ccc4c(c3)CCN4Cc3ccccc3Cl)C(=O)NC2=S)cc1
• InChI: InChI=1S/C28H24ClN3O3S/c1-2-35-22-10-8-21(9-11-22)32-27(34)23(26(33)30-28(32)36)16-18-7-12-25-19(15-18)13-14-31(25)17-20-5-3-4-6-24(20)29/h3-12,15-16H,2,13-14,17H2,1H3,(H,30,33,36)
• InChIKey: WBIVFBMICKFTDK-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.04
LogP ≤ 5	5.13
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': 'anil_di_alk_B(251)', '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-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[1-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 4518451) is 5-[[1-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 5-[[1-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1ccc(N2C(=O)C(=Cc3ccc4c(c3)CCN4Cc3ccccc3Cl)C(=O)NC2=S)cc1.

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

The InChIKey is WBIVFBMICKFTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O3S/c1-2-35-22-10-8-21(9-11-22)32-27(34)23(26(33)30-28(32)36)16-18-7-12-25-19(15-18)13-14-31(25)17-20-5-3-4-6-24(20)29/h3-12,15-16H,2,13-14,17H2,1H3,(H,30,33,36).

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

5-[[1-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 518.04 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 4518451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).