3-propyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine

C11H11F3N2OS — CID 3076403

IUPAC3-propyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCC
InChIInChI=1S/C11H11F3N2OS/c1-2-5-16-8-4-3-7(17-11(12,13)14)6-9(8)18-10(16)15/h3-4,6,15H,2,5H2,1H3/b15-10-
InChIKeyGJQIWTDIPOZSCM-GDNBJRDFSA-N
MW276.28 g/mol
LogP3.49
Rot. Bonds3

About 3-propyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine

3-propyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine (PubChem CID 3076403) has the molecular formula C11H11F3N2OS and a molecular weight of 276.28 g/mol. Its IUPAC name is 3-propyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name3-propyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
PubChem CID3076403
Molecular FormulaC11H11F3N2OS
Molecular Weight276.28 g/mol
Exact Mass276.05
IUPAC Name3-propyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCC
InChIInChI=1S/C11H11F3N2OS/c1-2-5-16-8-4-3-7(17-11(12,13)14)6-9(8)18-10(16)15/h3-4,6,15H,2,5H2,1H3/b15-10-
InChIKeyGJQIWTDIPOZSCM-GDNBJRDFSA-N
XLogP3.49
TPSA38.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 53.49
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
8-Methoxy-2H-benzo[4,5]thiazolo[3,2-a]pyrimidin-2-one
CID 712175
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
4-methyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]pentanamide
CID 46230355
3-(2-Hydroxyethyl)-2-imino-6-trifluoromethoxybenzothiazoline
CID 3076252

Frequently Asked Questions

What is the IUPAC name of 3-propyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The IUPAC name of 3-propyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine (CID 3076403) is 3-propyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine.
What is the SMILES notation for 3-propyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The canonical SMILES for 3-propyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine is [H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCC.
What is the InChIKey of 3-propyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The InChIKey is GJQIWTDIPOZSCM-GDNBJRDFSA-N. The full InChI is InChI=1S/C11H11F3N2OS/c1-2-5-16-8-4-3-7(17-11(12,13)14)6-9(8)18-10(16)15/h3-4,6,15H,2,5H2,1H3/b15-10-.
What are the key properties of 3-propyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
3-propyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine has a molecular weight of 276.28 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine is sourced from PubChem (CID 3076403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).