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

C29H23Cl2N3O2S — CID 126238763

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

(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126238763) has the molecular formula C29H23Cl2N3O2S and a molecular weight of 548.50 g/mol. Its IUPAC name is (5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126238763
• Molecular Formula: C29H23Cl2N3O2S
• Molecular Weight: 548.50 g/mol
• Exact Mass: 547.09
• IUPAC Name: (5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CC(C)c1ccc(N2C(=O)/C(=C/c3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)C(=O)NC2=S)cc1
• InChI: InChI=1S/C29H23Cl2N3O2S/c1-17(2)18-8-11-22(12-9-18)34-28(36)24(27(35)32-29(34)37)13-20-16-33(26-6-4-3-5-23(20)26)15-19-7-10-21(30)14-25(19)31/h3-14,16-17H,15H2,1-2H3,(H,32,35,37)/b24-13+
• InChIKey: RILGQEFIZLZYHY-ZMOGYAJESA-N
• XLogP: 6.95
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.50
LogP ≤ 5	6.95
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)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126238763) is (5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CC(C)c1ccc(N2C(=O)/C(=C/c3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)C(=O)NC2=S)cc1.

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

The InChIKey is RILGQEFIZLZYHY-ZMOGYAJESA-N. The full InChI is InChI=1S/C29H23Cl2N3O2S/c1-17(2)18-8-11-22(12-9-18)34-28(36)24(27(35)32-29(34)37)13-20-16-33(26-6-4-3-5-23(20)26)15-19-7-10-21(30)14-25(19)31/h3-14,16-17H,15H2,1-2H3,(H,32,35,37)/b24-13+.

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

(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 548.50 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126238763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).