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

C12H13NO4S — CID 61328223

IUPAC2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)N1CCSc2ccccc21
InChIInChI=1S/C12H13NO4S/c14-11(7-17-8-12(15)16)13-5-6-18-10-4-2-1-3-9(10)13/h1-4H,5-8H2,(H,15,16)
InChIKeyAJOFANPBJJWBEX-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.23
Rot. Bonds4

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

2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid (PubChem CID 61328223) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid
PubChem CID61328223
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)N1CCSc2ccccc21
InChIInChI=1S/C12H13NO4S/c14-11(7-17-8-12(15)16)13-5-6-18-10-4-2-1-3-9(10)13/h1-4H,5-8H2,(H,15,16)
InChIKeyAJOFANPBJJWBEX-UHFFFAOYSA-N
XLogP1.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid
CID 43442529
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 16523225
2-[2-(4-methyl-2,3-dihydroquinoxalin-1-yl)-2-oxoethoxy]acetic acid
CID 63778022
7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one
CID 61260595
2-(3-bromophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 112781455
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 31150408
2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 17472513
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate
CID 16524084
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,3-dichlorobenzoate
CID 16523128
1-(2,3-dihydroindol-1-yl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]ethanone
CID 3405769

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid (CID 61328223) is 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)N1CCSc2ccccc21.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid?
The InChIKey is AJOFANPBJJWBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c14-11(7-17-8-12(15)16)13-5-6-18-10-4-2-1-3-9(10)13/h1-4H,5-8H2,(H,15,16).
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid?
2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid has a molecular weight of 267.31 g/mol, XLogP of 1.23, 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-oxoethoxy]acetic acid is sourced from PubChem (CID 61328223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).