2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid

C13H16N2O3S — CID 43442529

IUPAC2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)CC(=O)N1CCSc2ccccc21
InChIInChI=1S/C13H16N2O3S/c1-14(9-13(17)18)8-12(16)15-6-7-19-11-5-3-2-4-10(11)15/h2-5H,6-9H2,1H3,(H,17,18)
InChIKeyKZAVWUIMJXVDOV-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.14
Rot. Bonds4

About 2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid

2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid (PubChem CID 43442529) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid
PubChem CID43442529
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)CC(=O)N1CCSc2ccccc21
InChIInChI=1S/C13H16N2O3S/c1-14(9-13(17)18)8-12(16)15-6-7-19-11-5-3-2-4-10(11)15/h2-5H,6-9H2,1H3,(H,17,18)
InChIKeyKZAVWUIMJXVDOV-UHFFFAOYSA-N
XLogP1.14
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.14
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-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid (CID 43442529) is 2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid is CN(CC(=O)O)CC(=O)N1CCSc2ccccc21.
What is the InChIKey of 2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid?
The InChIKey is KZAVWUIMJXVDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-14(9-13(17)18)8-12(16)15-6-7-19-11-5-3-2-4-10(11)15/h2-5H,6-9H2,1H3,(H,17,18).
What are the key properties of 2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid?
2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid has a molecular weight of 280.35 g/mol, XLogP of 1.14, 4 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-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid is sourced from PubChem (CID 43442529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).