5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H13Cl2N3O5S — CID 91153117

About 5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91153117) has the molecular formula C23H13Cl2N3O5S and a molecular weight of 514.35 g/mol. Its IUPAC name is 5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 91153117
• Molecular Formula: C23H13Cl2N3O5S
• Molecular Weight: 514.35 g/mol
• Exact Mass: 513.00
• IUPAC Name: 5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H13Cl2N3O5S/c24-14-6-8-15(9-7-14)27-22(30)16(21(29)26-23(27)34)11-13-5-10-20(18(12-13)28(31)32)33-19-4-2-1-3-17(19)25/h1-12H,(H,26,29,34)
• InChIKey: SWYGRWLHNPGCPL-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 101.78 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	514.35
LogP ≤ 5	5.53
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 5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91153117) is 5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1.

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

The InChIKey is SWYGRWLHNPGCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2N3O5S/c24-14-6-8-15(9-7-14)27-22(30)16(21(29)26-23(27)34)11-13-5-10-20(18(12-13)28(31)32)33-19-4-2-1-3-17(19)25/h1-12H,(H,26,29,34).

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

5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 514.35 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91153117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).