[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl] benzoate

C15H8F3NO3S — CID 57027275

IUPAC[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl] benzoate
SMILESO=C(Oc1nc2ccc(OC(F)(F)F)cc2s1)c1ccccc1
InChIInChI=1S/C15H8F3NO3S/c16-15(17,18)22-10-6-7-11-12(8-10)23-14(19-11)21-13(20)9-4-2-1-3-5-9/h1-8H
InChIKeyHJGAHESRDQRMTH-UHFFFAOYSA-N
MW339.29 g/mol
LogP4.41
Rot. Bonds3

About [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl] benzoate

[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl] benzoate (PubChem CID 57027275) has the molecular formula C15H8F3NO3S and a molecular weight of 339.29 g/mol. Its IUPAC name is [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl] benzoate.

Molecular Properties

Compound Name[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl] benzoate
PubChem CID57027275
Molecular FormulaC15H8F3NO3S
Molecular Weight339.29 g/mol
Exact Mass339.02
IUPAC Name[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl] benzoate
SMILESO=C(Oc1nc2ccc(OC(F)(F)F)cc2s1)c1ccccc1
InChIInChI=1S/C15H8F3NO3S/c16-15(17,18)22-10-6-7-11-12(8-10)23-14(19-11)21-13(20)9-4-2-1-3-5-9/h1-8H
InChIKeyHJGAHESRDQRMTH-UHFFFAOYSA-N
XLogP4.41
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl] N-phenylcarbamate
CID 57469780
bis(1,3-benzothiazol-2-yl) benzene-1,3-dicarboxylate
CID 66591523
(2-benzamido-1,3-benzothiazol-6-yl) benzoate
CID 86658020
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
2-benzyl-6-(trifluoromethoxy)-1,3-benzothiazole
CID 156595781
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]pentanoic acid
CID 175893836
2-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide;hydrochloride
CID 145148920
4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid
CID 171905318
6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;hydrochloride
CID 6419992
2-amino-2-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide;hydrochloride
CID 122656779
3-hydroxy-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid
CID 127049610

Frequently Asked Questions

What is the IUPAC name of [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl] benzoate?
The IUPAC name of [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl] benzoate (CID 57027275) is [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl] benzoate.
What is the SMILES notation for [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl] benzoate?
The canonical SMILES for [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl] benzoate is O=C(Oc1nc2ccc(OC(F)(F)F)cc2s1)c1ccccc1.
What is the InChIKey of [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl] benzoate?
The InChIKey is HJGAHESRDQRMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3NO3S/c16-15(17,18)22-10-6-7-11-12(8-10)23-14(19-11)21-13(20)9-4-2-1-3-5-9/h1-8H.
What are the key properties of [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl] benzoate?
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl] benzoate has a molecular weight of 339.29 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl] benzoate is sourced from PubChem (CID 57027275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).