5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole 2,2-dioxide

C11H11ClF3NO2S — CID 164668078

IUPAC5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole 2,2-dioxide
SMILESCCN1c2ccc(Cl)cc2C(CC(F)(F)F)S1(=O)=O
InChIInChI=1S/C11H11ClF3NO2S/c1-2-16-9-4-3-7(12)5-8(9)10(19(16,17)18)6-11(13,14)15/h3-5,10H,2,6H2,1H3
InChIKeyBUBSGPYCWAMKDX-UHFFFAOYSA-N
MW313.73 g/mol
LogP3.50
Rot. Bonds2

About 5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole 2,2-dioxide

5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole 2,2-dioxide (PubChem CID 164668078) has the molecular formula C11H11ClF3NO2S and a molecular weight of 313.73 g/mol. Its IUPAC name is 5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole 2,2-dioxide.

Molecular Properties

Compound Name5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole 2,2-dioxide
PubChem CID164668078
Molecular FormulaC11H11ClF3NO2S
Molecular Weight313.73 g/mol
Exact Mass313.02
IUPAC Name5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole 2,2-dioxide
SMILESCCN1c2ccc(Cl)cc2C(CC(F)(F)F)S1(=O)=O
InChIInChI=1S/C11H11ClF3NO2S/c1-2-16-9-4-3-7(12)5-8(9)10(19(16,17)18)6-11(13,14)15/h3-5,10H,2,6H2,1H3
InChIKeyBUBSGPYCWAMKDX-UHFFFAOYSA-N
XLogP3.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.73
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole 2,2-dioxide?
The IUPAC name of 5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole 2,2-dioxide (CID 164668078) is 5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole 2,2-dioxide.
What is the SMILES notation for 5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole 2,2-dioxide?
The canonical SMILES for 5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole 2,2-dioxide is CCN1c2ccc(Cl)cc2C(CC(F)(F)F)S1(=O)=O.
What is the InChIKey of 5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole 2,2-dioxide?
The InChIKey is BUBSGPYCWAMKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO2S/c1-2-16-9-4-3-7(12)5-8(9)10(19(16,17)18)6-11(13,14)15/h3-5,10H,2,6H2,1H3.
What are the key properties of 5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole 2,2-dioxide?
5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole 2,2-dioxide has a molecular weight of 313.73 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole 2,2-dioxide is sourced from PubChem (CID 164668078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).