ethyl 5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylate

C11H8F3NO2S — CID 55189808

IUPACethyl 5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylate
SMILESCCOC(=O)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C11H8F3NO2S/c1-2-17-10(16)9-15-7-5-6(11(12,13)14)3-4-8(7)18-9/h3-5H,2H2,1H3
InChIKeyKZZZKMKMUOYGBB-UHFFFAOYSA-N
MW275.25 g/mol
LogP3.49
Rot. Bonds2

About ethyl 5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylate

ethyl 5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylate (PubChem CID 55189808) has the molecular formula C11H8F3NO2S and a molecular weight of 275.25 g/mol. Its IUPAC name is ethyl 5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylate
PubChem CID55189808
Molecular FormulaC11H8F3NO2S
Molecular Weight275.25 g/mol
Exact Mass275.02
IUPAC Nameethyl 5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylate
SMILESCCOC(=O)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C11H8F3NO2S/c1-2-17-10(16)9-15-7-5-6(11(12,13)14)3-4-8(7)18-9/h3-5H,2H2,1H3
InChIKeyKZZZKMKMUOYGBB-UHFFFAOYSA-N
XLogP3.49
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylate?
The IUPAC name of ethyl 5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylate (CID 55189808) is ethyl 5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylate is CCOC(=O)c1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of ethyl 5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylate?
The InChIKey is KZZZKMKMUOYGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2S/c1-2-17-10(16)9-15-7-5-6(11(12,13)14)3-4-8(7)18-9/h3-5H,2H2,1H3.
What are the key properties of ethyl 5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylate?
ethyl 5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylate has a molecular weight of 275.25 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylate is sourced from PubChem (CID 55189808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).