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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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).