methyl-oxo-[3-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]azanium

C17H13F3N3OS+ — CID 89283179

IUPACmethyl-oxo-[3-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]azanium
SMILESC[N+](=O)c1cccc(-c2csc(Nc3ccccc3C(F)(F)F)n2)c1
InChIInChI=1S/C17H13F3N3OS/c1-23(24)12-6-4-5-11(9-12)15-10-25-16(22-15)21-14-8-3-2-7-13(14)17(18,19)20/h2-10H,1H3,(H,21,22)/q+1
InChIKeyVNMQRQXEOHGYLQ-UHFFFAOYSA-N
MW364.37 g/mol
LogP5.61
Rot. Bonds4

About methyl-oxo-[3-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]azanium

methyl-oxo-[3-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]azanium (PubChem CID 89283179) has the molecular formula C17H13F3N3OS+ and a molecular weight of 364.37 g/mol. Its IUPAC name is methyl-oxo-[3-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]azanium.

Molecular Properties

Compound Namemethyl-oxo-[3-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]azanium
PubChem CID89283179
Molecular FormulaC17H13F3N3OS+
Molecular Weight364.37 g/mol
Exact Mass364.07
IUPAC Namemethyl-oxo-[3-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]azanium
SMILESC[N+](=O)c1cccc(-c2csc(Nc3ccccc3C(F)(F)F)n2)c1
InChIInChI=1S/C17H13F3N3OS/c1-23(24)12-6-4-5-11(9-12)15-10-25-16(22-15)21-14-8-3-2-7-13(14)17(18,19)20/h2-10H,1H3,(H,21,22)/q+1
InChIKeyVNMQRQXEOHGYLQ-UHFFFAOYSA-N
XLogP5.61
TPSA45.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.37
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 56660116
N-[2-methyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791198
5-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1,3-dihydroindol-2-one
CID 29109545
4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 57406323
carbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 156795672
N-(2-fluorophenyl)-4-(3-methylphenyl)-1,3-thiazol-2-amine
CID 157269328
N-(2-chloro-4-nitrophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 57406324
N-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine
CID 2959231
N-[6-(3-nitrophenyl)pyridazin-3-yl]-4-phenyl-1,3-thiazol-2-amine
CID 108779413
4-[2-(2-ethylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 2177996
3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzonitrile
CID 153365704
ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid
CID 156795689

Frequently Asked Questions

What is the IUPAC name of methyl-oxo-[3-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]azanium?
The IUPAC name of methyl-oxo-[3-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]azanium (CID 89283179) is methyl-oxo-[3-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]azanium.
What is the SMILES notation for methyl-oxo-[3-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]azanium?
The canonical SMILES for methyl-oxo-[3-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]azanium is C[N+](=O)c1cccc(-c2csc(Nc3ccccc3C(F)(F)F)n2)c1.
What is the InChIKey of methyl-oxo-[3-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]azanium?
The InChIKey is VNMQRQXEOHGYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N3OS/c1-23(24)12-6-4-5-11(9-12)15-10-25-16(22-15)21-14-8-3-2-7-13(14)17(18,19)20/h2-10H,1H3,(H,21,22)/q+1.
What are the key properties of methyl-oxo-[3-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]azanium?
methyl-oxo-[3-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]azanium has a molecular weight of 364.37 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-oxo-[3-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]azanium is sourced from PubChem (CID 89283179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).