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

C21H19IN2O4S — CID 124533099

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

5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 124533099) has the molecular formula C21H19IN2O4S and a molecular weight of 522.36 g/mol. Its IUPAC name is 5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 124533099
• Molecular Formula: C21H19IN2O4S
• Molecular Weight: 522.36 g/mol
• Exact Mass: 522.01
• IUPAC Name: 5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1OCc1ccccc1
• InChI: InChI=1S/C21H19IN2O4S/c1-23-19(25)15(20(26)24(2)21(23)29)9-14-10-16(22)18(17(11-14)27-3)28-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
• InChIKey: YQBHXAVQEXGUGV-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.36
LogP ≤ 5	3.48
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-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 124533099) is 5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1OCc1ccccc1.

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

The InChIKey is YQBHXAVQEXGUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19IN2O4S/c1-23-19(25)15(20(26)24(2)21(23)29)9-14-10-16(22)18(17(11-14)27-3)28-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3.

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

5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 522.36 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 124533099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).