(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione

C21H16F3IN2O4S — CID 126255163

About (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione

(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione (PubChem CID 126255163) has the molecular formula C21H16F3IN2O4S and a molecular weight of 576.33 g/mol. Its IUPAC name is (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
• PubChem CID: 126255163
• Molecular Formula: C21H16F3IN2O4S
• Molecular Weight: 576.33 g/mol
• Exact Mass: 575.98
• IUPAC Name: (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
• SMILES: CCOc1c(I)cc(/C=C2/C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1OC
• InChI: InChI=1S/C21H16F3IN2O4S/c1-3-31-17-15(25)8-11(9-16(17)30-2)7-14-18(28)26-20(32)27(19(14)29)13-6-4-5-12(10-13)21(22,23)24/h4-10H,3H2,1-2H3,(H,26,28,32)/b14-7-
• InChIKey: IUFGRQDVSZYRON-AUWJEWJLSA-N
• XLogP: 4.55
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.33
LogP ≤ 5	4.55
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 (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione?

The IUPAC name of (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione (CID 126255163) is (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione?

The canonical SMILES for (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione is CCOc1c(I)cc(/C=C2/C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1OC.

What is the InChIKey of (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione?

The InChIKey is IUFGRQDVSZYRON-AUWJEWJLSA-N. The full InChI is InChI=1S/C21H16F3IN2O4S/c1-3-31-17-15(25)8-11(9-16(17)30-2)7-14-18(28)26-20(32)27(19(14)29)13-6-4-5-12(10-13)21(22,23)24/h4-10H,3H2,1-2H3,(H,26,28,32)/b14-7-.

What are the key properties of (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione?

(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione has a molecular weight of 576.33 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126255163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).