(5E)-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H15Cl2N3O5S — CID 126384516

About (5E)-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126384516) has the molecular formula C23H15Cl2N3O5S and a molecular weight of 516.36 g/mol. Its IUPAC name is (5E)-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126384516
• Molecular Formula: C23H15Cl2N3O5S
• Molecular Weight: 516.36 g/mol
• Exact Mass: 515.01
• IUPAC Name: (5E)-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])c(Cl)cc4Cl)o3)C(=O)NC2=S)cc1
• InChI: InChI=1S/C23H15Cl2N3O5S/c1-2-12-3-5-13(6-4-12)27-22(30)16(21(29)26-23(27)34)9-14-7-8-20(33-14)15-10-19(28(31)32)18(25)11-17(15)24/h3-11H,2H2,1H3,(H,26,29,34)/b16-9+
• InChIKey: COXPWOFVEURIEI-CXUHLZMHSA-N
• XLogP: 5.56
• TPSA: 105.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.36
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126384516) is (5E)-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])c(Cl)cc4Cl)o3)C(=O)NC2=S)cc1.

What is the InChIKey of (5E)-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is COXPWOFVEURIEI-CXUHLZMHSA-N. The full InChI is InChI=1S/C23H15Cl2N3O5S/c1-2-12-3-5-13(6-4-12)27-22(30)16(21(29)26-23(27)34)9-14-7-8-20(33-14)15-10-19(28(31)32)18(25)11-17(15)24/h3-11H,2H2,1H3,(H,26,29,34)/b16-9+.

What are the key properties of (5E)-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5E)-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 516.36 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126384516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).