5-[(Z)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]thiophene-2-carboxylate

C14H9F3N3O4S- — CID 8826155

IUPAC5-[(Z)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]thiophene-2-carboxylate
SMILESC/C(=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(C(=O)[O-])s1
InChIInChI=1S/C14H10F3N3O4S/c1-7(11-4-5-12(25-11)13(21)22)18-19-9-3-2-8(14(15,16)17)6-10(9)20(23)24/h2-6,19H,1H3,(H,21,22)/p-1/b18-7-
InChIKeyFXAFUHOZLCMEQL-WSVATBPTSA-M
MW372.30 g/mol
LogP2.87
Rot. Bonds5

About 5-[(Z)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]thiophene-2-carboxylate

5-[(Z)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]thiophene-2-carboxylate (PubChem CID 8826155) has the molecular formula C14H9F3N3O4S- and a molecular weight of 372.30 g/mol. Its IUPAC name is 5-[(Z)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name5-[(Z)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]thiophene-2-carboxylate
PubChem CID8826155
Molecular FormulaC14H9F3N3O4S-
Molecular Weight372.30 g/mol
Exact Mass372.03
IUPAC Name5-[(Z)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]thiophene-2-carboxylate
SMILESC/C(=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(C(=O)[O-])s1
InChIInChI=1S/C14H10F3N3O4S/c1-7(11-4-5-12(25-11)13(21)22)18-19-9-3-2-8(14(15,16)17)6-10(9)20(23)24/h2-6,19H,1H3,(H,21,22)/p-1/b18-7-
InChIKeyFXAFUHOZLCMEQL-WSVATBPTSA-M
XLogP2.87
TPSA107.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(Z)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]thiophene-2-carboxylate 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

4-[C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]phenol
CID 3257708
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6007515
N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6084867
4-[(E)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]benzene-1,3-diol
CID 135612558
N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 3949220
methyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 138395566
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitro-4-(trifluoromethyl)aniline
CID 91970173
ethyl (2E,3Z)-3-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]-2-(phenylhydrazinylidene)butanoate
CID 6516323
(2S)-3-hydroxy-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7115950
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
CID 4657864

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]thiophene-2-carboxylate?
The IUPAC name of 5-[(Z)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]thiophene-2-carboxylate (CID 8826155) is 5-[(Z)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]thiophene-2-carboxylate.
What is the SMILES notation for 5-[(Z)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]thiophene-2-carboxylate?
The canonical SMILES for 5-[(Z)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]thiophene-2-carboxylate is C/C(=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(C(=O)[O-])s1.
What is the InChIKey of 5-[(Z)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]thiophene-2-carboxylate?
The InChIKey is FXAFUHOZLCMEQL-WSVATBPTSA-M. The full InChI is InChI=1S/C14H10F3N3O4S/c1-7(11-4-5-12(25-11)13(21)22)18-19-9-3-2-8(14(15,16)17)6-10(9)20(23)24/h2-6,19H,1H3,(H,21,22)/p-1/b18-7-.
What are the key properties of 5-[(Z)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]thiophene-2-carboxylate?
5-[(Z)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]thiophene-2-carboxylate has a molecular weight of 372.30 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]thiophene-2-carboxylate is sourced from PubChem (CID 8826155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).