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

C19H14ClIN2O4S — CID 124529919

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

5-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 124529919) has the molecular formula C19H14ClIN2O4S and a molecular weight of 528.76 g/mol. Its IUPAC name is 5-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 124529919
• Molecular Formula: C19H14ClIN2O4S
• Molecular Weight: 528.76 g/mol
• Exact Mass: 527.94
• IUPAC Name: 5-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCc1ccccc1Cl
• InChI: InChI=1S/C19H14ClIN2O4S/c1-26-15-8-10(6-12-17(24)22-19(28)23-18(12)25)7-14(21)16(15)27-9-11-4-2-3-5-13(11)20/h2-8H,9H2,1H3,(H2,22,23,24,25,28)
• InChIKey: DVABNQMYNIEPRY-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.76
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
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-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 124529919) is 5-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 5-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCc1ccccc1Cl.

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

The InChIKey is DVABNQMYNIEPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClIN2O4S/c1-26-15-8-10(6-12-17(24)22-19(28)23-18(12)25)7-14(21)16(15)27-9-11-4-2-3-5-13(11)20/h2-8H,9H2,1H3,(H2,22,23,24,25,28).

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

5-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 528.76 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 124529919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).