5-[[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C26H17Cl2N3O7S — CID 91225936

About 5-[[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91225936) has the molecular formula C26H17Cl2N3O7S and a molecular weight of 586.41 g/mol. Its IUPAC name is 5-[[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 91225936
• Molecular Formula: C26H17Cl2N3O7S
• Molecular Weight: 586.41 g/mol
• Exact Mass: 585.02
• IUPAC Name: 5-[[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cc([N+](=O)[O-])ccc1OCc1cc(Cl)cc2c1OCOC2
• InChI: InChI=1S/C26H17Cl2N3O7S/c27-17-1-3-19(4-2-17)30-25(33)21(24(32)29-26(30)39)10-14-9-20(31(34)35)5-6-22(14)37-12-16-8-18(28)7-15-11-36-13-38-23(15)16/h1-10H,11-13H2,(H,29,32,39)
• InChIKey: DECXHAYMWUPJPN-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 120.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.41
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 5-[[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91225936) is 5-[[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cc([N+](=O)[O-])ccc1OCc1cc(Cl)cc2c1OCOC2.

What is the InChIKey of 5-[[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is DECXHAYMWUPJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2N3O7S/c27-17-1-3-19(4-2-17)30-25(33)21(24(32)29-26(30)39)10-14-9-20(31(34)35)5-6-22(14)37-12-16-8-18(28)7-15-11-36-13-38-23(15)16/h1-10H,11-13H2,(H,29,32,39).

What are the key properties of 5-[[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 586.41 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91225936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).