ethyl 2-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoate

C14H14F3NO2S — CID 79482784

IUPACethyl 2-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoate
SMILESCCOC(=O)C(C)(C)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C14H14F3NO2S/c1-4-20-12(19)13(2,3)11-18-9-7-8(14(15,16)17)5-6-10(9)21-11/h5-7H,4H2,1-3H3
InChIKeyRYZSUZBGXOKCIE-UHFFFAOYSA-N
MW317.33 g/mol
LogP4.16
Rot. Bonds3

About ethyl 2-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoate

ethyl 2-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoate (PubChem CID 79482784) has the molecular formula C14H14F3NO2S and a molecular weight of 317.33 g/mol. Its IUPAC name is ethyl 2-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoate
PubChem CID79482784
Molecular FormulaC14H14F3NO2S
Molecular Weight317.33 g/mol
Exact Mass317.07
IUPAC Nameethyl 2-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoate
SMILESCCOC(=O)C(C)(C)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C14H14F3NO2S/c1-4-20-12(19)13(2,3)11-18-9-7-8(14(15,16)17)5-6-10(9)21-11/h5-7H,4H2,1-3H3
InChIKeyRYZSUZBGXOKCIE-UHFFFAOYSA-N
XLogP4.16
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methylidene]propanedioate
CID 172703933
5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid
CID 68713920
methyl 2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetate
CID 43135001
ethyl 3-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxylate
CID 133387200
S-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl] butanethioate
CID 57237231
4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide
CID 60864153
2-tert-butyl-5-(2-methylbutan-2-yl)-1,3-benzothiazole
CID 71228887
2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butan-1-amine
CID 65220738
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate
CID 107289959
ethyl (2R)-2-amino-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate
CID 75535024
ethyl 2-(4-iodophenyl)-2-methylpropanoate
CID 18801050

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoate?
The IUPAC name of ethyl 2-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoate (CID 79482784) is ethyl 2-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoate is CCOC(=O)C(C)(C)c1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of ethyl 2-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoate?
The InChIKey is RYZSUZBGXOKCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2S/c1-4-20-12(19)13(2,3)11-18-9-7-8(14(15,16)17)5-6-10(9)21-11/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoate?
ethyl 2-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoate has a molecular weight of 317.33 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoate is sourced from PubChem (CID 79482784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).