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

C9H7F3N2OS — CID 3076399

IUPAC3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1C
InChIInChI=1S/C9H7F3N2OS/c1-14-6-3-2-5(15-9(10,11)12)4-7(6)16-8(14)13/h2-4,13H,1H3/b13-8-
InChIKeyINECLHFXZHBSIL-JYRVWZFOSA-N
MW248.23 g/mol
LogP2.62
Rot. Bonds1

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

3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine (PubChem CID 3076399) has the molecular formula C9H7F3N2OS and a molecular weight of 248.23 g/mol. Its IUPAC name is 3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
PubChem CID3076399
Molecular FormulaC9H7F3N2OS
Molecular Weight248.23 g/mol
Exact Mass248.02
IUPAC Name3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1C
InChIInChI=1S/C9H7F3N2OS/c1-14-6-3-2-5(15-9(10,11)12)4-7(6)16-8(14)13/h2-4,13H,1H3/b13-8-
InChIKeyINECLHFXZHBSIL-JYRVWZFOSA-N
XLogP2.62
TPSA38.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The IUPAC name of 3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine (CID 3076399) is 3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine.
What is the SMILES notation for 3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The canonical SMILES for 3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine is [H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1C.
What is the InChIKey of 3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The InChIKey is INECLHFXZHBSIL-JYRVWZFOSA-N. The full InChI is InChI=1S/C9H7F3N2OS/c1-14-6-3-2-5(15-9(10,11)12)4-7(6)16-8(14)13/h2-4,13H,1H3/b13-8-.
What are the key properties of 3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine has a molecular weight of 248.23 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine is sourced from PubChem (CID 3076399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).