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

C20H16ClIN2O3S — CID 124533169

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

5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 124533169) has the molecular formula C20H16ClIN2O3S and a molecular weight of 526.78 g/mol. Its IUPAC name is 5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 124533169
• Molecular Formula: C20H16ClIN2O3S
• Molecular Weight: 526.78 g/mol
• Exact Mass: 525.96
• IUPAC Name: 5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CN1C(=O)C(=Cc2ccc(OCc3ccccc3Cl)c(I)c2)C(=O)N(C)C1=S
• InChI: InChI=1S/C20H16ClIN2O3S/c1-23-18(25)14(19(26)24(2)20(23)28)9-12-7-8-17(16(22)10-12)27-11-13-5-3-4-6-15(13)21/h3-10H,11H2,1-2H3
• InChIKey: GKMPRZAFKOZGLW-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.78
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 124533169) is 5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(=Cc2ccc(OCc3ccccc3Cl)c(I)c2)C(=O)N(C)C1=S.

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

The InChIKey is GKMPRZAFKOZGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClIN2O3S/c1-23-18(25)14(19(26)24(2)20(23)28)9-12-7-8-17(16(22)10-12)27-11-13-5-3-4-6-15(13)21/h3-10H,11H2,1-2H3.

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

5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 526.78 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 124533169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).