2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one

C18H16N2O3S — CID 75414740

IUPAC2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2SC1CC(=O)N1CCOc2ccccc21
InChIInChI=1S/C18H16N2O3S/c21-17(20-9-10-23-14-7-3-2-6-13(14)20)11-16-18(22)19-12-5-1-4-8-15(12)24-16/h1-8,16H,9-11H2,(H,19,22)
InChIKeyFOXUZFGKYXFKCA-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.92
Rot. Bonds2

About 2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one

2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 75414740) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
PubChem CID75414740
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2SC1CC(=O)N1CCOc2ccccc21
InChIInChI=1S/C18H16N2O3S/c21-17(20-9-10-23-14-7-3-2-6-13(14)20)11-16-18(22)19-12-5-1-4-8-15(12)24-16/h1-8,16H,9-11H2,(H,19,22)
InChIKeyFOXUZFGKYXFKCA-UHFFFAOYSA-N
XLogP2.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one (CID 75414740) is 2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one is O=C1Nc2ccccc2SC1CC(=O)N1CCOc2ccccc21.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is FOXUZFGKYXFKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c21-17(20-9-10-23-14-7-3-2-6-13(14)20)11-16-18(22)19-12-5-1-4-8-15(12)24-16/h1-8,16H,9-11H2,(H,19,22).
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 340.40 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 75414740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).