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

C27H19Cl2N3O2S — CID 126075286

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

(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126075286) has the molecular formula C27H19Cl2N3O2S and a molecular weight of 520.44 g/mol. Its IUPAC name is (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126075286
• Molecular Formula: C27H19Cl2N3O2S
• Molecular Weight: 520.44 g/mol
• Exact Mass: 519.06
• IUPAC Name: (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1c(Cl)cccc1N1C(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)NC1=S
• InChI: InChI=1S/C27H19Cl2N3O2S/c1-16-22(29)6-4-8-23(16)32-26(34)21(25(33)30-27(32)35)13-18-15-31(24-7-3-2-5-20(18)24)14-17-9-11-19(28)12-10-17/h2-13,15H,14H2,1H3,(H,30,33,35)/b21-13+
• InChIKey: KGFMPNZPPAHQBX-FYJGNVAPSA-N
• XLogP: 6.14
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.44
LogP ≤ 5	6.14
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-chloro-2-methylphenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126075286) is (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1c(Cl)cccc1N1C(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)NC1=S.

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

The InChIKey is KGFMPNZPPAHQBX-FYJGNVAPSA-N. The full InChI is InChI=1S/C27H19Cl2N3O2S/c1-16-22(29)6-4-8-23(16)32-26(34)21(25(33)30-27(32)35)13-18-15-31(24-7-3-2-5-20(18)24)14-17-9-11-19(28)12-10-17/h2-13,15H,14H2,1H3,(H,30,33,35)/b21-13+.

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

(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 520.44 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126075286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).