2-ethyl-5,7-difluoro-4H-1,4-benzothiazin-3-one

C10H9F2NOS — CID 105356058

IUPAC2-ethyl-5,7-difluoro-4H-1,4-benzothiazin-3-one
SMILESCCC1Sc2cc(F)cc(F)c2NC1=O
InChIInChI=1S/C10H9F2NOS/c1-2-7-10(14)13-9-6(12)3-5(11)4-8(9)15-7/h3-4,7H,2H2,1H3,(H,13,14)
InChIKeyDHINSICUAZWLDK-UHFFFAOYSA-N
MW229.25 g/mol
LogP2.79
Rot. Bonds1

About 2-ethyl-5,7-difluoro-4H-1,4-benzothiazin-3-one

2-ethyl-5,7-difluoro-4H-1,4-benzothiazin-3-one (PubChem CID 105356058) has the molecular formula C10H9F2NOS and a molecular weight of 229.25 g/mol. Its IUPAC name is 2-ethyl-5,7-difluoro-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-ethyl-5,7-difluoro-4H-1,4-benzothiazin-3-one
PubChem CID105356058
Molecular FormulaC10H9F2NOS
Molecular Weight229.25 g/mol
Exact Mass229.04
IUPAC Name2-ethyl-5,7-difluoro-4H-1,4-benzothiazin-3-one
SMILESCCC1Sc2cc(F)cc(F)c2NC1=O
InChIInChI=1S/C10H9F2NOS/c1-2-7-10(14)13-9-6(12)3-5(11)4-8(9)15-7/h3-4,7H,2H2,1H3,(H,13,14)
InChIKeyDHINSICUAZWLDK-UHFFFAOYSA-N
XLogP2.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,7-difluoro-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-ethyl-5,7-difluoro-4H-1,4-benzothiazin-3-one (CID 105356058) is 2-ethyl-5,7-difluoro-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-ethyl-5,7-difluoro-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-ethyl-5,7-difluoro-4H-1,4-benzothiazin-3-one is CCC1Sc2cc(F)cc(F)c2NC1=O.
What is the InChIKey of 2-ethyl-5,7-difluoro-4H-1,4-benzothiazin-3-one?
The InChIKey is DHINSICUAZWLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NOS/c1-2-7-10(14)13-9-6(12)3-5(11)4-8(9)15-7/h3-4,7H,2H2,1H3,(H,13,14).
What are the key properties of 2-ethyl-5,7-difluoro-4H-1,4-benzothiazin-3-one?
2-ethyl-5,7-difluoro-4H-1,4-benzothiazin-3-one has a molecular weight of 229.25 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,7-difluoro-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 105356058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).