3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-benzothiazol-2-one

C13H11F3N2O2S — CID 71866542

IUPAC3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-benzothiazol-2-one
SMILESO=C1C(n2c(=O)sc3ccccc32)CCN1CC(F)(F)F
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)7-17-6-5-9(11(17)19)18-8-3-1-2-4-10(8)21-12(18)20/h1-4,9H,5-7H2
InChIKeyMKVLTNNLJBRUHC-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.40
Rot. Bonds2

About 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-benzothiazol-2-one

3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-benzothiazol-2-one (PubChem CID 71866542) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-benzothiazol-2-one
PubChem CID71866542
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-benzothiazol-2-one
SMILESO=C1C(n2c(=O)sc3ccccc32)CCN1CC(F)(F)F
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)7-17-6-5-9(11(17)19)18-8-3-1-2-4-10(8)21-12(18)20/h1-4,9H,5-7H2
InChIKeyMKVLTNNLJBRUHC-UHFFFAOYSA-N
XLogP2.40
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-benzothiazol-2-one (CID 71866542) is 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-benzothiazol-2-one is O=C1C(n2c(=O)sc3ccccc32)CCN1CC(F)(F)F.
What is the InChIKey of 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-benzothiazol-2-one?
The InChIKey is MKVLTNNLJBRUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c14-13(15,16)7-17-6-5-9(11(17)19)18-8-3-1-2-4-10(8)21-12(18)20/h1-4,9H,5-7H2.
What are the key properties of 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-benzothiazol-2-one?
3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-benzothiazol-2-one has a molecular weight of 316.30 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 71866542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).