(5E)-1-(3,5-dimethylphenyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H25IN2O4S — CID 126016720

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

(5E)-1-(3,5-dimethylphenyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126016720) has the molecular formula C24H25IN2O4S and a molecular weight of 564.45 g/mol. Its IUPAC name is (5E)-1-(3,5-dimethylphenyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(3,5-dimethylphenyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126016720
• Molecular Formula: C24H25IN2O4S
• Molecular Weight: 564.45 g/mol
• Exact Mass: 564.06
• IUPAC Name: (5E)-1-(3,5-dimethylphenyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1OC(C)C
• InChI: InChI=1S/C24H25IN2O4S/c1-6-30-20-12-16(11-19(25)21(20)31-13(2)3)10-18-22(28)26-24(32)27(23(18)29)17-8-14(4)7-15(5)9-17/h7-13H,6H2,1-5H3,(H,26,28,32)/b18-10+
• InChIKey: JRFWGNYIXXNCBP-VCHYOVAHSA-N
• XLogP: 4.93
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.45
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(3,5-dimethylphenyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(3,5-dimethylphenyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126016720) is (5E)-1-(3,5-dimethylphenyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-1-(3,5-dimethylphenyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1OC(C)C.

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

The InChIKey is JRFWGNYIXXNCBP-VCHYOVAHSA-N. The full InChI is InChI=1S/C24H25IN2O4S/c1-6-30-20-12-16(11-19(25)21(20)31-13(2)3)10-18-22(28)26-24(32)27(23(18)29)17-8-14(4)7-15(5)9-17/h7-13H,6H2,1-5H3,(H,26,28,32)/b18-10+.

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

(5E)-1-(3,5-dimethylphenyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 564.45 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3,5-dimethylphenyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126016720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).