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

C18H10F3N3O5S — CID 126082813

IUPAC5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H10F3N3O5S/c19-18(20,21)10-4-5-14(13(8-10)24(27)28)29-11-3-1-2-9(6-11)7-12-15(25)22-17(30)23-16(12)26/h1-8H,(H2,22,23,25,26,30)
InChIKeyBDZJWSFESNCEMD-UHFFFAOYSA-N
MW437.36 g/mol
LogP3.32
Rot. Bonds4

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

5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126082813) has the molecular formula C18H10F3N3O5S and a molecular weight of 437.36 g/mol. Its IUPAC name is 5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126082813
Molecular FormulaC18H10F3N3O5S
Molecular Weight437.36 g/mol
Exact Mass437.03
IUPAC Name5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H10F3N3O5S/c19-18(20,21)10-4-5-14(13(8-10)24(27)28)29-11-3-1-2-9(6-11)7-12-15(25)22-17(30)23-16(12)26/h1-8H,(H2,22,23,25,26,30)
InChIKeyBDZJWSFESNCEMD-UHFFFAOYSA-N
XLogP3.32
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126083575
(5E)-3-methyl-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126347913
5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126083873
5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91901882
1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-phenoxyphenyl)methanimine
CID 126217266
5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4521323
(5Z)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58591643
5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 2913922
[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]urea
CID 56726663
N-[(5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126145547
4-hydroxy-5-nitro-2-[(Z)-2-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1H-pyrimidin-6-one
CID 126346298
(5E)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126094449

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126082813) is 5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of 5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is BDZJWSFESNCEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N3O5S/c19-18(20,21)10-4-5-14(13(8-10)24(27)28)29-11-3-1-2-9(6-11)7-12-15(25)22-17(30)23-16(12)26/h1-8H,(H2,22,23,25,26,30).
What are the key properties of 5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 437.36 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126082813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).