ethyl 2-(2-amino-1,3-benzothiazol-5-yl)-5-(trifluoromethyl)benzoate

C17H13F3N2O2S — CID 91108997

IUPACethyl 2-(2-amino-1,3-benzothiazol-5-yl)-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(F)(F)F)ccc1-c1ccc2sc(N)nc2c1
InChIInChI=1S/C17H13F3N2O2S/c1-2-24-15(23)12-8-10(17(18,19)20)4-5-11(12)9-3-6-14-13(7-9)22-16(21)25-14/h3-8H,2H2,1H3,(H2,21,22)
InChIKeyNWACNYBWJOUNNG-UHFFFAOYSA-N
MW366.36 g/mol
LogP4.74
Rot. Bonds3

About ethyl 2-(2-amino-1,3-benzothiazol-5-yl)-5-(trifluoromethyl)benzoate

ethyl 2-(2-amino-1,3-benzothiazol-5-yl)-5-(trifluoromethyl)benzoate (PubChem CID 91108997) has the molecular formula C17H13F3N2O2S and a molecular weight of 366.36 g/mol. Its IUPAC name is ethyl 2-(2-amino-1,3-benzothiazol-5-yl)-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(2-amino-1,3-benzothiazol-5-yl)-5-(trifluoromethyl)benzoate
PubChem CID91108997
Molecular FormulaC17H13F3N2O2S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC Nameethyl 2-(2-amino-1,3-benzothiazol-5-yl)-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(F)(F)F)ccc1-c1ccc2sc(N)nc2c1
InChIInChI=1S/C17H13F3N2O2S/c1-2-24-15(23)12-8-10(17(18,19)20)4-5-11(12)9-3-6-14-13(7-9)22-16(21)25-14/h3-8H,2H2,1H3,(H2,21,22)
InChIKeyNWACNYBWJOUNNG-UHFFFAOYSA-N
XLogP4.74
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-1,3-benzothiazol-5-yl)-5-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-(2-amino-1,3-benzothiazol-5-yl)-5-(trifluoromethyl)benzoate (CID 91108997) is ethyl 2-(2-amino-1,3-benzothiazol-5-yl)-5-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-(2-amino-1,3-benzothiazol-5-yl)-5-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-(2-amino-1,3-benzothiazol-5-yl)-5-(trifluoromethyl)benzoate is CCOC(=O)c1cc(C(F)(F)F)ccc1-c1ccc2sc(N)nc2c1.
What is the InChIKey of ethyl 2-(2-amino-1,3-benzothiazol-5-yl)-5-(trifluoromethyl)benzoate?
The InChIKey is NWACNYBWJOUNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S/c1-2-24-15(23)12-8-10(17(18,19)20)4-5-11(12)9-3-6-14-13(7-9)22-16(21)25-14/h3-8H,2H2,1H3,(H2,21,22).
What are the key properties of ethyl 2-(2-amino-1,3-benzothiazol-5-yl)-5-(trifluoromethyl)benzoate?
ethyl 2-(2-amino-1,3-benzothiazol-5-yl)-5-(trifluoromethyl)benzoate has a molecular weight of 366.36 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-1,3-benzothiazol-5-yl)-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 91108997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).