3-[(2,2-difluorocyclopropyl)methyl]-6-hydroxy-1,3-benzothiazol-2-one

C11H9F2NO2S — CID 67466380

IUPAC3-[(2,2-difluorocyclopropyl)methyl]-6-hydroxy-1,3-benzothiazol-2-one
SMILESO=c1sc2cc(O)ccc2n1CC1CC1(F)F
InChIInChI=1S/C11H9F2NO2S/c12-11(13)4-6(11)5-14-8-2-1-7(15)3-9(8)17-10(14)16/h1-3,6,15H,4-5H2
InChIKeyWDQPLHOHTNDQAC-UHFFFAOYSA-N
MW257.26 g/mol
LogP2.42
Rot. Bonds2

About 3-[(2,2-difluorocyclopropyl)methyl]-6-hydroxy-1,3-benzothiazol-2-one

3-[(2,2-difluorocyclopropyl)methyl]-6-hydroxy-1,3-benzothiazol-2-one (PubChem CID 67466380) has the molecular formula C11H9F2NO2S and a molecular weight of 257.26 g/mol. Its IUPAC name is 3-[(2,2-difluorocyclopropyl)methyl]-6-hydroxy-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[(2,2-difluorocyclopropyl)methyl]-6-hydroxy-1,3-benzothiazol-2-one
PubChem CID67466380
Molecular FormulaC11H9F2NO2S
Molecular Weight257.26 g/mol
Exact Mass257.03
IUPAC Name3-[(2,2-difluorocyclopropyl)methyl]-6-hydroxy-1,3-benzothiazol-2-one
SMILESO=c1sc2cc(O)ccc2n1CC1CC1(F)F
InChIInChI=1S/C11H9F2NO2S/c12-11(13)4-6(11)5-14-8-2-1-7(15)3-9(8)17-10(14)16/h1-3,6,15H,4-5H2
InChIKeyWDQPLHOHTNDQAC-UHFFFAOYSA-N
XLogP2.42
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluorocyclopropyl)methyl]-6-hydroxy-1,3-benzothiazol-2-one?
The IUPAC name of 3-[(2,2-difluorocyclopropyl)methyl]-6-hydroxy-1,3-benzothiazol-2-one (CID 67466380) is 3-[(2,2-difluorocyclopropyl)methyl]-6-hydroxy-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[(2,2-difluorocyclopropyl)methyl]-6-hydroxy-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[(2,2-difluorocyclopropyl)methyl]-6-hydroxy-1,3-benzothiazol-2-one is O=c1sc2cc(O)ccc2n1CC1CC1(F)F.
What is the InChIKey of 3-[(2,2-difluorocyclopropyl)methyl]-6-hydroxy-1,3-benzothiazol-2-one?
The InChIKey is WDQPLHOHTNDQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2S/c12-11(13)4-6(11)5-14-8-2-1-7(15)3-9(8)17-10(14)16/h1-3,6,15H,4-5H2.
What are the key properties of 3-[(2,2-difluorocyclopropyl)methyl]-6-hydroxy-1,3-benzothiazol-2-one?
3-[(2,2-difluorocyclopropyl)methyl]-6-hydroxy-1,3-benzothiazol-2-one has a molecular weight of 257.26 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluorocyclopropyl)methyl]-6-hydroxy-1,3-benzothiazol-2-one is sourced from PubChem (CID 67466380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).