4-(2-fluoroethyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one

C12H14FNO2S — CID 84615362

IUPAC4-(2-fluoroethyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one
SMILESCC(O)c1ccc2c(c1)SCC(=O)N2CCF
InChIInChI=1S/C12H14FNO2S/c1-8(15)9-2-3-10-11(6-9)17-7-12(16)14(10)5-4-13/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyGCUAJHNGEJIALT-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.15
Rot. Bonds3

About 4-(2-fluoroethyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one

4-(2-fluoroethyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one (PubChem CID 84615362) has the molecular formula C12H14FNO2S and a molecular weight of 255.31 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-(2-fluoroethyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one
PubChem CID84615362
Molecular FormulaC12H14FNO2S
Molecular Weight255.31 g/mol
Exact Mass255.07
IUPAC Name4-(2-fluoroethyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one
SMILESCC(O)c1ccc2c(c1)SCC(=O)N2CCF
InChIInChI=1S/C12H14FNO2S/c1-8(15)9-2-3-10-11(6-9)17-7-12(16)14(10)5-4-13/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyGCUAJHNGEJIALT-UHFFFAOYSA-N
XLogP2.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one?
The IUPAC name of 4-(2-fluoroethyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one (CID 84615362) is 4-(2-fluoroethyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-(2-fluoroethyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 4-(2-fluoroethyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one is CC(O)c1ccc2c(c1)SCC(=O)N2CCF.
What is the InChIKey of 4-(2-fluoroethyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one?
The InChIKey is GCUAJHNGEJIALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2S/c1-8(15)9-2-3-10-11(6-9)17-7-12(16)14(10)5-4-13/h2-3,6,8,15H,4-5,7H2,1H3.
What are the key properties of 4-(2-fluoroethyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one?
4-(2-fluoroethyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one has a molecular weight of 255.31 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 84615362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).