(5Z)-2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-benzylidene-3-(4-fluorophenyl)imidazol-4-one

C28H24FN7OS — CID 42903740

About (5Z)-2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-benzylidene-3-(4-fluorophenyl)imidazol-4-one

(5Z)-2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-benzylidene-3-(4-fluorophenyl)imidazol-4-one (PubChem CID 42903740) has the molecular formula C28H24FN7OS and a molecular weight of 525.61 g/mol. Its IUPAC name is (5Z)-2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-benzylidene-3-(4-fluorophenyl)imidazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-benzylidene-3-(4-fluorophenyl)imidazol-4-one
• PubChem CID: 42903740
• Molecular Formula: C28H24FN7OS
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.17
• IUPAC Name: (5Z)-2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-benzylidene-3-(4-fluorophenyl)imidazol-4-one
• SMILES: CCc1ccccc1Nc1nc(N)nc(CSC2=N/C(=C\c3ccccc3)C(=O)N2c2ccc(F)cc2)n1
• InChI: InChI=1S/C28H24FN7OS/c1-2-19-10-6-7-11-22(19)31-27-34-24(33-26(30)35-27)17-38-28-32-23(16-18-8-4-3-5-9-18)25(37)36(28)21-14-12-20(29)13-15-21/h3-16H,2,17H2,1H3,(H3,30,31,33,34,35)/b23-16-
• InChIKey: WNSVLEJVYFNOSZ-KQWNVCNZSA-N
• XLogP: 5.58
• TPSA: 109.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-benzylidene-3-(4-fluorophenyl)imidazol-4-one?

The IUPAC name of (5Z)-2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-benzylidene-3-(4-fluorophenyl)imidazol-4-one (CID 42903740) is (5Z)-2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-benzylidene-3-(4-fluorophenyl)imidazol-4-one.

What is the SMILES notation for (5Z)-2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-benzylidene-3-(4-fluorophenyl)imidazol-4-one?

The canonical SMILES for (5Z)-2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-benzylidene-3-(4-fluorophenyl)imidazol-4-one is CCc1ccccc1Nc1nc(N)nc(CSC2=N/C(=C\c3ccccc3)C(=O)N2c2ccc(F)cc2)n1.

What is the InChIKey of (5Z)-2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-benzylidene-3-(4-fluorophenyl)imidazol-4-one?

The InChIKey is WNSVLEJVYFNOSZ-KQWNVCNZSA-N. The full InChI is InChI=1S/C28H24FN7OS/c1-2-19-10-6-7-11-22(19)31-27-34-24(33-26(30)35-27)17-38-28-32-23(16-18-8-4-3-5-9-18)25(37)36(28)21-14-12-20(29)13-15-21/h3-16H,2,17H2,1H3,(H3,30,31,33,34,35)/b23-16-.

What are the key properties of (5Z)-2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-benzylidene-3-(4-fluorophenyl)imidazol-4-one?

(5Z)-2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-benzylidene-3-(4-fluorophenyl)imidazol-4-one has a molecular weight of 525.61 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-benzylidene-3-(4-fluorophenyl)imidazol-4-one is sourced from PubChem (CID 42903740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).