(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H13BrCl2N2O3S — CID 126230060

About (5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126230060) has the molecular formula C22H13BrCl2N2O3S and a molecular weight of 536.23 g/mol. Its IUPAC name is (5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126230060
• Molecular Formula: C22H13BrCl2N2O3S
• Molecular Weight: 536.23 g/mol
• Exact Mass: 533.92
• IUPAC Name: (5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Br)c(Cl)c4)o3)C(=O)NC2=S)cc1Cl
• InChI: InChI=1S/C22H13BrCl2N2O3S/c1-11-2-4-13(9-17(11)24)27-21(29)15(20(28)26-22(27)31)10-14-5-7-19(30-14)12-3-6-16(23)18(25)8-12/h2-10H,1H3,(H,26,28,31)/b15-10+
• InChIKey: GCZAWRIAJHTWHO-XNTDXEJSSA-N
• XLogP: 6.16
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.23
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126230060) is (5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Br)c(Cl)c4)o3)C(=O)NC2=S)cc1Cl.

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

The InChIKey is GCZAWRIAJHTWHO-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H13BrCl2N2O3S/c1-11-2-4-13(9-17(11)24)27-21(29)15(20(28)26-22(27)31)10-14-5-7-19(30-14)12-3-6-16(23)18(25)8-12/h2-10H,1H3,(H,26,28,31)/b15-10+.

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

(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 536.23 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126230060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).