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

C11H8F3NO4S — CID 154719310

IUPACethyl 1,1-dioxo-5-(trifluoromethyl)-1,2-benzothiazole-3-carboxylate
SMILESCCOC(=O)C1=NS(=O)(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C11H8F3NO4S/c1-2-19-10(16)9-7-5-6(11(12,13)14)3-4-8(7)20(17,18)15-9/h3-5H,2H2,1H3
InChIKeyBIFDCUCROBLLJP-UHFFFAOYSA-N
MW307.25 g/mol
LogP1.76
Rot. Bonds2

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

ethyl 1,1-dioxo-5-(trifluoromethyl)-1,2-benzothiazole-3-carboxylate (PubChem CID 154719310) has the molecular formula C11H8F3NO4S and a molecular weight of 307.25 g/mol. Its IUPAC name is ethyl 1,1-dioxo-5-(trifluoromethyl)-1,2-benzothiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,1-dioxo-5-(trifluoromethyl)-1,2-benzothiazole-3-carboxylate
PubChem CID154719310
Molecular FormulaC11H8F3NO4S
Molecular Weight307.25 g/mol
Exact Mass307.01
IUPAC Nameethyl 1,1-dioxo-5-(trifluoromethyl)-1,2-benzothiazole-3-carboxylate
SMILESCCOC(=O)C1=NS(=O)(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C11H8F3NO4S/c1-2-19-10(16)9-7-5-6(11(12,13)14)3-4-8(7)20(17,18)15-9/h3-5H,2H2,1H3
InChIKeyBIFDCUCROBLLJP-UHFFFAOYSA-N
XLogP1.76
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate
CID 91876377
ethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 115422462
ethyl 2-(dibromomethyl)-4-(trifluoromethyl)benzoate
CID 69434080
ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
CID 119013664
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261
ethyl 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate
CID 134644303
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 6-(trifluoromethyl)-2H-chromene-4-carboxylate
CID 118389886
ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 171990149
ethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate
CID 134644953

Frequently Asked Questions

What is the IUPAC name of ethyl 1,1-dioxo-5-(trifluoromethyl)-1,2-benzothiazole-3-carboxylate?
The IUPAC name of ethyl 1,1-dioxo-5-(trifluoromethyl)-1,2-benzothiazole-3-carboxylate (CID 154719310) is ethyl 1,1-dioxo-5-(trifluoromethyl)-1,2-benzothiazole-3-carboxylate.
What is the SMILES notation for ethyl 1,1-dioxo-5-(trifluoromethyl)-1,2-benzothiazole-3-carboxylate?
The canonical SMILES for ethyl 1,1-dioxo-5-(trifluoromethyl)-1,2-benzothiazole-3-carboxylate is CCOC(=O)C1=NS(=O)(=O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of ethyl 1,1-dioxo-5-(trifluoromethyl)-1,2-benzothiazole-3-carboxylate?
The InChIKey is BIFDCUCROBLLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO4S/c1-2-19-10(16)9-7-5-6(11(12,13)14)3-4-8(7)20(17,18)15-9/h3-5H,2H2,1H3.
What are the key properties of ethyl 1,1-dioxo-5-(trifluoromethyl)-1,2-benzothiazole-3-carboxylate?
ethyl 1,1-dioxo-5-(trifluoromethyl)-1,2-benzothiazole-3-carboxylate has a molecular weight of 307.25 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1-dioxo-5-(trifluoromethyl)-1,2-benzothiazole-3-carboxylate is sourced from PubChem (CID 154719310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).