4,6-difluoro-5-methoxy-3H-1,3-benzothiazol-2-one

C8H5F2NO2S — CID 163233577

IUPAC4,6-difluoro-5-methoxy-3H-1,3-benzothiazol-2-one
SMILESCOc1c(F)cc2sc(=O)[nH]c2c1F
InChIInChI=1S/C8H5F2NO2S/c1-13-7-3(9)2-4-6(5(7)10)11-8(12)14-4/h2H,1H3,(H,11,12)
InChIKeyKQWULIKVDNAHBP-UHFFFAOYSA-N
MW217.20 g/mol
LogP1.88
Rot. Bonds1

About 4,6-difluoro-5-methoxy-3H-1,3-benzothiazol-2-one

4,6-difluoro-5-methoxy-3H-1,3-benzothiazol-2-one (PubChem CID 163233577) has the molecular formula C8H5F2NO2S and a molecular weight of 217.20 g/mol. Its IUPAC name is 4,6-difluoro-5-methoxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4,6-difluoro-5-methoxy-3H-1,3-benzothiazol-2-one
PubChem CID163233577
Molecular FormulaC8H5F2NO2S
Molecular Weight217.20 g/mol
Exact Mass217.00
IUPAC Name4,6-difluoro-5-methoxy-3H-1,3-benzothiazol-2-one
SMILESCOc1c(F)cc2sc(=O)[nH]c2c1F
InChIInChI=1S/C8H5F2NO2S/c1-13-7-3(9)2-4-6(5(7)10)11-8(12)14-4/h2H,1H3,(H,11,12)
InChIKeyKQWULIKVDNAHBP-UHFFFAOYSA-N
XLogP1.88
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-5-methoxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4,6-difluoro-5-methoxy-3H-1,3-benzothiazol-2-one (CID 163233577) is 4,6-difluoro-5-methoxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4,6-difluoro-5-methoxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4,6-difluoro-5-methoxy-3H-1,3-benzothiazol-2-one is COc1c(F)cc2sc(=O)[nH]c2c1F.
What is the InChIKey of 4,6-difluoro-5-methoxy-3H-1,3-benzothiazol-2-one?
The InChIKey is KQWULIKVDNAHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO2S/c1-13-7-3(9)2-4-6(5(7)10)11-8(12)14-4/h2H,1H3,(H,11,12).
What are the key properties of 4,6-difluoro-5-methoxy-3H-1,3-benzothiazol-2-one?
4,6-difluoro-5-methoxy-3H-1,3-benzothiazol-2-one has a molecular weight of 217.20 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-5-methoxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 163233577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).