N-(1,3-thiazol-3-ium-3-yl)-4-[4-(trifluoromethoxy)phenyl]benzamide

C17H12F3N2O2S+ — CID 166006238

IUPACN-(1,3-thiazol-3-ium-3-yl)-4-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(N[n+]1ccsc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H11F3N2O2S/c18-17(19,20)24-15-7-5-13(6-8-15)12-1-3-14(4-2-12)16(23)21-22-9-10-25-11-22/h1-11H/p+1
InChIKeyQLCGTMLBRAZBBQ-UHFFFAOYSA-O
MW365.36 g/mol
LogP3.99
Rot. Bonds4

About N-(1,3-thiazol-3-ium-3-yl)-4-[4-(trifluoromethoxy)phenyl]benzamide

N-(1,3-thiazol-3-ium-3-yl)-4-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 166006238) has the molecular formula C17H12F3N2O2S+ and a molecular weight of 365.36 g/mol. Its IUPAC name is N-(1,3-thiazol-3-ium-3-yl)-4-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound NameN-(1,3-thiazol-3-ium-3-yl)-4-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID166006238
Molecular FormulaC17H12F3N2O2S+
Molecular Weight365.36 g/mol
Exact Mass365.06
IUPAC NameN-(1,3-thiazol-3-ium-3-yl)-4-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(N[n+]1ccsc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H11F3N2O2S/c18-17(19,20)24-15-7-5-13(6-8-15)12-1-3-14(4-2-12)16(23)21-22-9-10-25-11-22/h1-11H/p+1
InChIKeyQLCGTMLBRAZBBQ-UHFFFAOYSA-O
XLogP3.99
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(trifluoromethoxy)phenyl]benzoate
CID 7016769
ethane;4-(trifluoromethoxy)benzohydrazide
CID 144580536
CID 59303798
CID 59303798
N-prop-2-enyl-4-(trifluoromethoxy)benzamide
CID 22616308
N'-phenyl-4-(trifluoromethoxy)benzohydrazide
CID 78774950
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
N-[(3R)-pyrrolidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]benzamide
CID 126431501
(4-phenylphenyl) 4-(trifluoromethoxy)benzoate
CID 7926515
N-(2-hydroxy-2-thiophen-3-ylethyl)-4-(trifluoromethoxy)benzamide
CID 111441258
thiophen-2-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 116628410
N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-(trifluoromethoxy)benzamide
CID 116629058
phosphanyl-[4-(trifluoromethoxy)phenyl]methanone
CID 170761962

Frequently Asked Questions

What is the IUPAC name of N-(1,3-thiazol-3-ium-3-yl)-4-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of N-(1,3-thiazol-3-ium-3-yl)-4-[4-(trifluoromethoxy)phenyl]benzamide (CID 166006238) is N-(1,3-thiazol-3-ium-3-yl)-4-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for N-(1,3-thiazol-3-ium-3-yl)-4-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for N-(1,3-thiazol-3-ium-3-yl)-4-[4-(trifluoromethoxy)phenyl]benzamide is O=C(N[n+]1ccsc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of N-(1,3-thiazol-3-ium-3-yl)-4-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is QLCGTMLBRAZBBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H11F3N2O2S/c18-17(19,20)24-15-7-5-13(6-8-15)12-1-3-14(4-2-12)16(23)21-22-9-10-25-11-22/h1-11H/p+1.
What are the key properties of N-(1,3-thiazol-3-ium-3-yl)-4-[4-(trifluoromethoxy)phenyl]benzamide?
N-(1,3-thiazol-3-ium-3-yl)-4-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 365.36 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-3-ium-3-yl)-4-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 166006238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).