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

C11H8BrF2NOS — CID 67467679

IUPAC6-bromo-3-[(2,2-difluorocyclopropyl)methyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2cc(Br)ccc2n1CC1CC1(F)F
InChIInChI=1S/C11H8BrF2NOS/c12-7-1-2-8-9(3-7)17-10(16)15(8)5-6-4-11(6,13)14/h1-3,6H,4-5H2
InChIKeyPKIYKILRCUYZMI-UHFFFAOYSA-N
MW320.16 g/mol
LogP3.48
Rot. Bonds2

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

6-bromo-3-[(2,2-difluorocyclopropyl)methyl]-1,3-benzothiazol-2-one (PubChem CID 67467679) has the molecular formula C11H8BrF2NOS and a molecular weight of 320.16 g/mol. Its IUPAC name is 6-bromo-3-[(2,2-difluorocyclopropyl)methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-bromo-3-[(2,2-difluorocyclopropyl)methyl]-1,3-benzothiazol-2-one
PubChem CID67467679
Molecular FormulaC11H8BrF2NOS
Molecular Weight320.16 g/mol
Exact Mass318.95
IUPAC Name6-bromo-3-[(2,2-difluorocyclopropyl)methyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2cc(Br)ccc2n1CC1CC1(F)F
InChIInChI=1S/C11H8BrF2NOS/c12-7-1-2-8-9(3-7)17-10(16)15(8)5-6-4-11(6,13)14/h1-3,6H,4-5H2
InChIKeyPKIYKILRCUYZMI-UHFFFAOYSA-N
XLogP3.48
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2,2-difluorocyclopropyl)methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 6-bromo-3-[(2,2-difluorocyclopropyl)methyl]-1,3-benzothiazol-2-one (CID 67467679) is 6-bromo-3-[(2,2-difluorocyclopropyl)methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-bromo-3-[(2,2-difluorocyclopropyl)methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 6-bromo-3-[(2,2-difluorocyclopropyl)methyl]-1,3-benzothiazol-2-one is O=c1sc2cc(Br)ccc2n1CC1CC1(F)F.
What is the InChIKey of 6-bromo-3-[(2,2-difluorocyclopropyl)methyl]-1,3-benzothiazol-2-one?
The InChIKey is PKIYKILRCUYZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2NOS/c12-7-1-2-8-9(3-7)17-10(16)15(8)5-6-4-11(6,13)14/h1-3,6H,4-5H2.
What are the key properties of 6-bromo-3-[(2,2-difluorocyclopropyl)methyl]-1,3-benzothiazol-2-one?
6-bromo-3-[(2,2-difluorocyclopropyl)methyl]-1,3-benzothiazol-2-one has a molecular weight of 320.16 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(2,2-difluorocyclopropyl)methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 67467679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).