(5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

C22H14Cl2N2O4S — CID 126253454

About (5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126253454) has the molecular formula C22H14Cl2N2O4S and a molecular weight of 473.34 g/mol. Its IUPAC name is (5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126253454
• Molecular Formula: C22H14Cl2N2O4S
• Molecular Weight: 473.34 g/mol
• Exact Mass: 472.01
• IUPAC Name: (5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C1=O
• InChI: InChI=1S/C22H14Cl2N2O4S/c1-12-17(24)3-2-4-18(12)26-21(28)16(20(27)25-22(26)29)11-14-7-10-19(30-14)31-15-8-5-13(23)6-9-15/h2-11H,1H3,(H,25,27,29)/b16-11+
• InChIKey: LYJMGMZHYKHMGG-LFIBNONCSA-N
• XLogP: 5.71
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.34
LogP ≤ 5	5.71
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126253454) is (5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C1=O.

What is the InChIKey of (5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is LYJMGMZHYKHMGG-LFIBNONCSA-N. The full InChI is InChI=1S/C22H14Cl2N2O4S/c1-12-17(24)3-2-4-18(12)26-21(28)16(20(27)25-22(26)29)11-14-7-10-19(30-14)31-15-8-5-13(23)6-9-15/h2-11H,1H3,(H,25,27,29)/b16-11+.

What are the key properties of (5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?

(5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 473.34 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126253454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).