5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H21IN2O4S — CID 124533235

About 5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 124533235) has the molecular formula C22H21IN2O4S and a molecular weight of 536.39 g/mol. Its IUPAC name is 5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 124533235
• Molecular Formula: C22H21IN2O4S
• Molecular Weight: 536.39 g/mol
• Exact Mass: 536.03
• IUPAC Name: 5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1OCc1ccccc1
• InChI: InChI=1S/C22H21IN2O4S/c1-4-28-18-12-15(10-16-20(26)24(2)22(30)25(3)21(16)27)11-17(23)19(18)29-13-14-8-6-5-7-9-14/h5-12H,4,13H2,1-3H3
• InChIKey: NLGMOMNZWZLNIB-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.39
LogP ≤ 5	3.87
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': '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 5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 124533235) is 5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1OCc1ccccc1.

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

The InChIKey is NLGMOMNZWZLNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21IN2O4S/c1-4-28-18-12-15(10-16-20(26)24(2)22(30)25(3)21(16)27)11-17(23)19(18)29-13-14-8-6-5-7-9-14/h5-12H,4,13H2,1-3H3.

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

5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 536.39 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 124533235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).