1-(4-chlorophenyl)-5-[[3-hydroxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H13ClF3N3O6S — CID 91347971

About 1-(4-chlorophenyl)-5-[[3-hydroxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(4-chlorophenyl)-5-[[3-hydroxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91347971) has the molecular formula C24H13ClF3N3O6S and a molecular weight of 563.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[[3-hydroxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-5-[[3-hydroxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 91347971
• Molecular Formula: C24H13ClF3N3O6S
• Molecular Weight: 563.90 g/mol
• Exact Mass: 563.02
• IUPAC Name: 1-(4-chlorophenyl)-5-[[3-hydroxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(O)c1
• InChI: InChI=1S/C24H13ClF3N3O6S/c25-14-3-5-15(6-4-14)30-22(34)16(21(33)29-23(30)38)9-12-1-7-20(18(32)10-12)37-19-8-2-13(24(26,27)28)11-17(19)31(35)36/h1-11,32H,(H,29,33,38)
• InChIKey: HLUNUDZRXINUQD-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 122.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.90
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 1-(4-chlorophenyl)-5-[[3-hydroxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 1-(4-chlorophenyl)-5-[[3-hydroxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91347971) is 1-(4-chlorophenyl)-5-[[3-hydroxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 1-(4-chlorophenyl)-5-[[3-hydroxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 1-(4-chlorophenyl)-5-[[3-hydroxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(O)c1.

What is the InChIKey of 1-(4-chlorophenyl)-5-[[3-hydroxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is HLUNUDZRXINUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClF3N3O6S/c25-14-3-5-15(6-4-14)30-22(34)16(21(33)29-23(30)38)9-12-1-7-20(18(32)10-12)37-19-8-2-13(24(26,27)28)11-17(19)31(35)36/h1-11,32H,(H,29,33,38).

What are the key properties of 1-(4-chlorophenyl)-5-[[3-hydroxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

1-(4-chlorophenyl)-5-[[3-hydroxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 563.90 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-5-[[3-hydroxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91347971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).