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

C26H16Cl2FN3O2S — CID 124532883

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

(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 124532883) has the molecular formula C26H16Cl2FN3O2S and a molecular weight of 524.40 g/mol. Its IUPAC name is (5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 124532883
• Molecular Formula: C26H16Cl2FN3O2S
• Molecular Weight: 524.40 g/mol
• Exact Mass: 523.03
• IUPAC Name: (5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
• InChI: InChI=1S/C26H16Cl2FN3O2S/c27-19-10-9-15(11-20(19)28)13-31-14-16(17-5-1-3-7-22(17)31)12-18-24(33)30-26(35)32(25(18)34)23-8-4-2-6-21(23)29/h1-12,14H,13H2,(H,30,33,35)/b18-12+
• InChIKey: DSBRSVOYMRGJII-LDADJPATSA-N
• XLogP: 5.97
• 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	524.40
LogP ≤ 5	5.97
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-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 124532883) is (5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12.

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

The InChIKey is DSBRSVOYMRGJII-LDADJPATSA-N. The full InChI is InChI=1S/C26H16Cl2FN3O2S/c27-19-10-9-15(11-20(19)28)13-31-14-16(17-5-1-3-7-22(17)31)12-18-24(33)30-26(35)32(25(18)34)23-8-4-2-6-21(23)29/h1-12,14H,13H2,(H,30,33,35)/b18-12+.

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

(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 524.40 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 124532883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).