4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)benzonitrile

C17H9F3N4O2S — CID 57406323

IUPAC4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1C(F)(F)F
InChIInChI=1S/C17H9F3N4O2S/c18-17(19,20)14-7-12(5-4-11(14)8-21)22-16-23-15(9-27-16)10-2-1-3-13(6-10)24(25)26/h1-7,9H,(H,22,23)
InChIKeyZNSAKCJBBXJDOQ-UHFFFAOYSA-N
MW390.35 g/mol
LogP5.35
Rot. Bonds4

About 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)benzonitrile

4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 57406323) has the molecular formula C17H9F3N4O2S and a molecular weight of 390.35 g/mol. Its IUPAC name is 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID57406323
Molecular FormulaC17H9F3N4O2S
Molecular Weight390.35 g/mol
Exact Mass390.04
IUPAC Name4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1C(F)(F)F
InChIInChI=1S/C17H9F3N4O2S/c18-17(19,20)14-7-12(5-4-11(14)8-21)22-16-23-15(9-27-16)10-2-1-3-13(6-10)24(25)26/h1-7,9H,(H,22,23)
InChIKeyZNSAKCJBBXJDOQ-UHFFFAOYSA-N
XLogP5.35
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.35
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)benzonitrile 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

carbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 156795672
N-(2-chloro-4-nitrophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 57406324
N-[6-(3-nitrophenyl)pyridazin-3-yl]-4-phenyl-1,3-thiazol-2-amine
CID 108779413
methyl-oxo-[3-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]azanium
CID 89283179
4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 156518211
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791500
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733841
2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)benzenesulfonamide
CID 112769139
1-cyano-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
CID 60584227
4-[(E)-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid
CID 110337561

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)benzonitrile (CID 57406323) is 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1C(F)(F)F.
What is the InChIKey of 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ZNSAKCJBBXJDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N4O2S/c18-17(19,20)14-7-12(5-4-11(14)8-21)22-16-23-15(9-27-16)10-2-1-3-13(6-10)24(25)26/h1-7,9H,(H,22,23).
What are the key properties of 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 390.35 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 57406323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).