1-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]ethanone

C10H6F3NOS — CID 84704981

IUPAC1-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]ethanone
SMILESCC(=O)c1ccc2sc(C(F)(F)F)nc2c1
InChIInChI=1S/C10H6F3NOS/c1-5(15)6-2-3-8-7(4-6)14-9(16-8)10(11,12)13/h2-4H,1H3
InChIKeyKOTLLFZVZBIPAV-UHFFFAOYSA-N
MW245.22 g/mol
LogP3.52
Rot. Bonds1

About 1-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]ethanone

1-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]ethanone (PubChem CID 84704981) has the molecular formula C10H6F3NOS and a molecular weight of 245.22 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]ethanone
PubChem CID84704981
Molecular FormulaC10H6F3NOS
Molecular Weight245.22 g/mol
Exact Mass245.01
IUPAC Name1-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]ethanone
SMILESCC(=O)c1ccc2sc(C(F)(F)F)nc2c1
InChIInChI=1S/C10H6F3NOS/c1-5(15)6-2-3-8-7(4-6)14-9(16-8)10(11,12)13/h2-4H,1H3
InChIKeyKOTLLFZVZBIPAV-UHFFFAOYSA-N
XLogP3.52
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(trifluoromethyl)-1,3-benzothiazol-5-ol
CID 84684346
1-(2-ethyl-1,3-benzothiazol-5-yl)ethanone
CID 84673454
2-(trifluoromethyl)-1,3-benzothiazol-5-amine
CID 45077489
[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]carbamic acid
CID 138505851
2-(methylamino)-1,3-benzothiazole-5-carboxylic acid
CID 18377605
1-[8-(trifluoromethyl)dibenzothiophen-2-yl]ethanone
CID 122641680
2-ethyl-1,3-benzothiazole-5-carboxylic acid
CID 59426527
2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]propan-1-amine
CID 84710188
2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid
CID 142416097
1-(2-bromo-1,3-benzothiazol-6-yl)ethanone
CID 11673296
1-[4-[4-(2-amino-1,3-benzothiazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid
CID 154887929
1-(2-tert-butyl-1,3-benzothiazol-5-yl)propan-2-one
CID 117371683

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]ethanone?
The IUPAC name of 1-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]ethanone (CID 84704981) is 1-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]ethanone is CC(=O)c1ccc2sc(C(F)(F)F)nc2c1.
What is the InChIKey of 1-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]ethanone?
The InChIKey is KOTLLFZVZBIPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NOS/c1-5(15)6-2-3-8-7(4-6)14-9(16-8)10(11,12)13/h2-4H,1H3.
What are the key properties of 1-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]ethanone?
1-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]ethanone has a molecular weight of 245.22 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]ethanone is sourced from PubChem (CID 84704981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).