2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]-1,3-benzothiazole

C13H7F3N2OS — CID 102581844

IUPAC2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]-1,3-benzothiazole
SMILES[O-][n+]1ccc(C(F)(F)F)cc1-c1nc2ccccc2s1
InChIInChI=1S/C13H7F3N2OS/c14-13(15,16)8-5-6-18(19)10(7-8)12-17-9-3-1-2-4-11(9)20-12/h1-7H
InChIKeyKCFNZVQJAQLMQZ-UHFFFAOYSA-N
MW296.27 g/mol
LogP3.62
Rot. Bonds1

About 2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]-1,3-benzothiazole

2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]-1,3-benzothiazole (PubChem CID 102581844) has the molecular formula C13H7F3N2OS and a molecular weight of 296.27 g/mol. Its IUPAC name is 2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]-1,3-benzothiazole
PubChem CID102581844
Molecular FormulaC13H7F3N2OS
Molecular Weight296.27 g/mol
Exact Mass296.02
IUPAC Name2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]-1,3-benzothiazole
SMILES[O-][n+]1ccc(C(F)(F)F)cc1-c1nc2ccccc2s1
InChIInChI=1S/C13H7F3N2OS/c14-13(15,16)8-5-6-18(19)10(7-8)12-17-9-3-1-2-4-11(9)20-12/h1-7H
InChIKeyKCFNZVQJAQLMQZ-UHFFFAOYSA-N
XLogP3.62
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 14980663
2-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]-1,3-benzothiazole
CID 171056417
2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 1214783
2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1,3-benzothiazole
CID 854969
N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-4-(trifluoromethyl)benzamide
CID 162385461
2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole
CID 69499454
2-(1,3-benzothiazol-2-yl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol
CID 137078966
[3-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
CID 18202610
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46381159
2-(7-fluoroquinolin-2-yl)-1,3-benzothiazole
CID 132941987
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate)
CID 139119825

Frequently Asked Questions

What is the IUPAC name of 2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]-1,3-benzothiazole (CID 102581844) is 2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]-1,3-benzothiazole is [O-][n+]1ccc(C(F)(F)F)cc1-c1nc2ccccc2s1.
What is the InChIKey of 2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]-1,3-benzothiazole?
The InChIKey is KCFNZVQJAQLMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2OS/c14-13(15,16)8-5-6-18(19)10(7-8)12-17-9-3-1-2-4-11(9)20-12/h1-7H.
What are the key properties of 2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]-1,3-benzothiazole?
2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]-1,3-benzothiazole has a molecular weight of 296.27 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 102581844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).