3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride

C10H10ClF3N2OS — CID 3076400

IUPAC3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride
SMILESCl.[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CC
InChIInChI=1S/C10H9F3N2OS.ClH/c1-2-15-7-4-3-6(16-10(11,12)13)5-8(7)17-9(15)14;/h3-5,14H,2H2,1H3;1H/b14-9-;
InChIKeyLCUCOPQXJFWVHG-WQRRWHLMSA-N
MW298.72 g/mol
LogP3.52
Rot. Bonds2

About 3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride

3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride (PubChem CID 3076400) has the molecular formula C10H10ClF3N2OS and a molecular weight of 298.72 g/mol. Its IUPAC name is 3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride.

Molecular Properties

Compound Name3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride
PubChem CID3076400
Molecular FormulaC10H10ClF3N2OS
Molecular Weight298.72 g/mol
Exact Mass298.02
IUPAC Name3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride
SMILESCl.[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CC
InChIInChI=1S/C10H9F3N2OS.ClH/c1-2-15-7-4-3-6(16-10(11,12)13)5-8(7)17-9(15)14;/h3-5,14H,2H2,1H3;1H/b14-9-;
InChIKeyLCUCOPQXJFWVHG-WQRRWHLMSA-N
XLogP3.52
TPSA38.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.72
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]butanamide
CID 46196552
propan-2-yl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate
CID 46196554
2,2-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]propanamide
CID 46230313
cyclopentyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate
CID 46230408
tert-butyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate
CID 46230409
6-Methoxy-3-methyl-1,3-benzothiazol-2-imine
CID 314212
2(3H)-Benzothiazolimine, 3-methyl-6-(trifluoromethoxy)-
CID 3076399
3(2H)-Benzothiazoleacetamide, 2-imino-6-(trifluoromethoxy)-
CID 3076412
N-(4-methoxyphenyl)-3-methyl-1,3-benzothiazol-2-imine
CID 838384
3-(2-Hydroxyethyl)-2-imino-6-trifluoromethoxybenzothiazoline
CID 3076252
3-Propyl-6-(trifluoromethoxy)benzothiazole-2(3H)-imine
CID 3076403
(RS)-2-imino-3-(3-methylsulphinylpropyl)-6-trifluoromethoxybenzothiazoline
CID 9927804

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride?
The IUPAC name of 3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride (CID 3076400) is 3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride.
What is the SMILES notation for 3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride?
The canonical SMILES for 3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride is Cl.[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CC.
What is the InChIKey of 3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride?
The InChIKey is LCUCOPQXJFWVHG-WQRRWHLMSA-N. The full InChI is InChI=1S/C10H9F3N2OS.ClH/c1-2-15-7-4-3-6(16-10(11,12)13)5-8(7)17-9(15)14;/h3-5,14H,2H2,1H3;1H/b14-9-;.
What are the key properties of 3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride?
3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride has a molecular weight of 298.72 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride is sourced from PubChem (CID 3076400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).