(5E)-1-(2,4-dimethoxyphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H24N2O6S — CID 126082165

About (5E)-1-(2,4-dimethoxyphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(2,4-dimethoxyphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126082165) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is (5E)-1-(2,4-dimethoxyphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(2,4-dimethoxyphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126082165
• Molecular Formula: C23H24N2O6S
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.14
• IUPAC Name: (5E)-1-(2,4-dimethoxyphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: COc1ccc(N2C(=O)/C(=C/c3ccc(OC(C)C)c(OC)c3)C(=O)NC2=S)c(OC)c1
• InChI: InChI=1S/C23H24N2O6S/c1-13(2)31-18-9-6-14(11-20(18)30-5)10-16-21(26)24-23(32)25(22(16)27)17-8-7-15(28-3)12-19(17)29-4/h6-13H,1-5H3,(H,24,26,32)/b16-10+
• InChIKey: ULUDXUDONGVFEJ-MHWRWJLKSA-N
• XLogP: 3.33
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2,4-dimethoxyphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(2,4-dimethoxyphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126082165) is (5E)-1-(2,4-dimethoxyphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-1-(2,4-dimethoxyphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-1-(2,4-dimethoxyphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(N2C(=O)/C(=C/c3ccc(OC(C)C)c(OC)c3)C(=O)NC2=S)c(OC)c1.

What is the InChIKey of (5E)-1-(2,4-dimethoxyphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is ULUDXUDONGVFEJ-MHWRWJLKSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-13(2)31-18-9-6-14(11-20(18)30-5)10-16-21(26)24-23(32)25(22(16)27)17-8-7-15(28-3)12-19(17)29-4/h6-13H,1-5H3,(H,24,26,32)/b16-10+.

What are the key properties of (5E)-1-(2,4-dimethoxyphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5E)-1-(2,4-dimethoxyphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 456.52 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2,4-dimethoxyphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126082165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).