1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-fluorophenoxy)-2-methylpropan-1-one

C18H18FNO2S — CID 78791813

IUPAC1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-fluorophenoxy)-2-methylpropan-1-one
SMILESCC(C)(Oc1ccc(F)cc1)C(=O)N1CCSc2ccccc21
InChIInChI=1S/C18H18FNO2S/c1-18(2,22-14-9-7-13(19)8-10-14)17(21)20-11-12-23-16-6-4-3-5-15(16)20/h3-10H,11-12H2,1-2H3
InChIKeyPYCQWMCQXAJRMZ-UHFFFAOYSA-N
MW331.41 g/mol
LogP4.12
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-fluorophenoxy)-2-methylpropan-1-one

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-fluorophenoxy)-2-methylpropan-1-one (PubChem CID 78791813) has the molecular formula C18H18FNO2S and a molecular weight of 331.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-fluorophenoxy)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-fluorophenoxy)-2-methylpropan-1-one
PubChem CID78791813
Molecular FormulaC18H18FNO2S
Molecular Weight331.41 g/mol
Exact Mass331.10
IUPAC Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-fluorophenoxy)-2-methylpropan-1-one
SMILESCC(C)(Oc1ccc(F)cc1)C(=O)N1CCSc2ccccc21
InChIInChI=1S/C18H18FNO2S/c1-18(2,22-14-9-7-13(19)8-10-14)17(21)20-11-12-23-16-6-4-3-5-15(16)20/h3-10H,11-12H2,1-2H3
InChIKeyPYCQWMCQXAJRMZ-UHFFFAOYSA-N
XLogP4.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-fluorophenoxy)-2-methylpropan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-fluorophenoxy)-2-methylpropan-1-one (CID 78791813) is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-fluorophenoxy)-2-methylpropan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-fluorophenoxy)-2-methylpropan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-fluorophenoxy)-2-methylpropan-1-one is CC(C)(Oc1ccc(F)cc1)C(=O)N1CCSc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-fluorophenoxy)-2-methylpropan-1-one?
The InChIKey is PYCQWMCQXAJRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO2S/c1-18(2,22-14-9-7-13(19)8-10-14)17(21)20-11-12-23-16-6-4-3-5-15(16)20/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-fluorophenoxy)-2-methylpropan-1-one?
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-fluorophenoxy)-2-methylpropan-1-one has a molecular weight of 331.41 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-fluorophenoxy)-2-methylpropan-1-one is sourced from PubChem (CID 78791813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).