(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H25BrN2O4S — CID 126023578

About (5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126023578) has the molecular formula C24H25BrN2O4S and a molecular weight of 517.45 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126023578
• Molecular Formula: C24H25BrN2O4S
• Molecular Weight: 517.45 g/mol
• Exact Mass: 516.07
• IUPAC Name: (5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCCN1C(=O)/C(=C\c2cc(Br)c(OCC)cc2OCC)C(=O)N(c2ccccc2)C1=S
• InChI: InChI=1S/C24H25BrN2O4S/c1-4-12-26-22(28)18(23(29)27(24(26)32)17-10-8-7-9-11-17)13-16-14-19(25)21(31-6-3)15-20(16)30-5-2/h7-11,13-15H,4-6,12H2,1-3H3/b18-13+
• InChIKey: CSMZMOKYKBLMHN-QGOAFFKASA-N
• XLogP: 5.20
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.45
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126023578) is (5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCN1C(=O)/C(=C\c2cc(Br)c(OCC)cc2OCC)C(=O)N(c2ccccc2)C1=S.

What is the InChIKey of (5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is CSMZMOKYKBLMHN-QGOAFFKASA-N. The full InChI is InChI=1S/C24H25BrN2O4S/c1-4-12-26-22(28)18(23(29)27(24(26)32)17-10-8-7-9-11-17)13-16-14-19(25)21(31-6-3)15-20(16)30-5-2/h7-11,13-15H,4-6,12H2,1-3H3/b18-13+.

What are the key properties of (5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 517.45 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126023578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).