1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate

C9H4F3NO2S — CID 91149401

IUPAC1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate
SMILESO=C(Oc1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C9H4F3NO2S/c10-9(11,12)7(14)15-8-13-5-3-1-2-4-6(5)16-8/h1-4H
InChIKeyXFRWFZGTIQEEEI-UHFFFAOYSA-N
MW247.20 g/mol
LogP2.76
Rot. Bonds1

About 1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate

1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate (PubChem CID 91149401) has the molecular formula C9H4F3NO2S and a molecular weight of 247.20 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate
PubChem CID91149401
Molecular FormulaC9H4F3NO2S
Molecular Weight247.20 g/mol
Exact Mass246.99
IUPAC Name1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate
SMILESO=C(Oc1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C9H4F3NO2S/c10-9(11,12)7(14)15-8-13-5-3-1-2-4-6(5)16-8/h1-4H
InChIKeyXFRWFZGTIQEEEI-UHFFFAOYSA-N
XLogP2.76
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate
CID 174377758
[6-(hydrazinecarbonyl)-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate
CID 68663859
bis(1,3-benzothiazol-2-yl) benzene-1,3-dicarboxylate
CID 66591523
1,3-benzothiazol-2-yl hydrogen sulfite
CID 57059233
2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
CID 71758128
cinnolin-3-yl 2,2,2-trifluoroacetate
CID 156790490
2-methylsulfanyloxy-1,3-benzothiazole
CID 175220247
4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid
CID 83854965
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl] benzoate
CID 57027275
[(4S)-1,4-diamino-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl] 2,2,2-trifluoroacetate
CID 156858623
1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one
CID 70512470
quinolin-3-yl 2,2,2-trifluoroacetate
CID 70210319

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate?
The IUPAC name of 1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate (CID 91149401) is 1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate is O=C(Oc1nc2ccccc2s1)C(F)(F)F.
What is the InChIKey of 1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate?
The InChIKey is XFRWFZGTIQEEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3NO2S/c10-9(11,12)7(14)15-8-13-5-3-1-2-4-6(5)16-8/h1-4H.
What are the key properties of 1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate?
1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate has a molecular weight of 247.20 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91149401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).