3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,3-benzothiazol-2-one

C12H9F2N3OS — CID 71923591

IUPAC3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1Cc1nccn1C(F)F
InChIInChI=1S/C12H9F2N3OS/c13-11(14)16-6-5-15-10(16)7-17-8-3-1-2-4-9(8)19-12(17)18/h1-6,11H,7H2
InChIKeyZDICNOVETDWPLF-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.70
Rot. Bonds3

About 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,3-benzothiazol-2-one

3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,3-benzothiazol-2-one (PubChem CID 71923591) has the molecular formula C12H9F2N3OS and a molecular weight of 281.29 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,3-benzothiazol-2-one
PubChem CID71923591
Molecular FormulaC12H9F2N3OS
Molecular Weight281.29 g/mol
Exact Mass281.04
IUPAC Name3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1Cc1nccn1C(F)F
InChIInChI=1S/C12H9F2N3OS/c13-11(14)16-6-5-15-10(16)7-17-8-3-1-2-4-9(8)19-12(17)18/h1-6,11H,7H2
InChIKeyZDICNOVETDWPLF-UHFFFAOYSA-N
XLogP2.70
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,3-benzothiazol-2-one (CID 71923591) is 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,3-benzothiazol-2-one is O=c1sc2ccccc2n1Cc1nccn1C(F)F.
What is the InChIKey of 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,3-benzothiazol-2-one?
The InChIKey is ZDICNOVETDWPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3OS/c13-11(14)16-6-5-15-10(16)7-17-8-3-1-2-4-9(8)19-12(17)18/h1-6,11H,7H2.
What are the key properties of 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,3-benzothiazol-2-one?
3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,3-benzothiazol-2-one has a molecular weight of 281.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 71923591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).