2-amino-2-(3-oxo-4H-1,4-benzothiazin-7-yl)acetic acid

C10H10N2O3S — CID 116994382

IUPAC2-amino-2-(3-oxo-4H-1,4-benzothiazin-7-yl)acetic acid
SMILESNC(C(=O)O)c1ccc2c(c1)SCC(=O)N2
InChIInChI=1S/C10H10N2O3S/c11-9(10(14)15)5-1-2-6-7(3-5)16-4-8(13)12-6/h1-3,9H,4,11H2,(H,12,13)(H,14,15)
InChIKeyAOPNGWKFOZNLPO-UHFFFAOYSA-N
MW238.27 g/mol
LogP0.82
Rot. Bonds2

About 2-amino-2-(3-oxo-4H-1,4-benzothiazin-7-yl)acetic acid

2-amino-2-(3-oxo-4H-1,4-benzothiazin-7-yl)acetic acid (PubChem CID 116994382) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is 2-amino-2-(3-oxo-4H-1,4-benzothiazin-7-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(3-oxo-4H-1,4-benzothiazin-7-yl)acetic acid
PubChem CID116994382
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name2-amino-2-(3-oxo-4H-1,4-benzothiazin-7-yl)acetic acid
SMILESNC(C(=O)O)c1ccc2c(c1)SCC(=O)N2
InChIInChI=1S/C10H10N2O3S/c11-9(10(14)15)5-1-2-6-7(3-5)16-4-8(13)12-6/h1-3,9H,4,11H2,(H,12,13)(H,14,15)
InChIKeyAOPNGWKFOZNLPO-UHFFFAOYSA-N
XLogP0.82
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

7-(3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one
CID 163528118
6-[amino(sulfanyl)methyl]-4H-1,4-benzothiazin-3-one
CID 116939513
6-[amino(hydroxy)methyl]-4H-1,4-benzothiazin-3-one
CID 116939665
7-(1-amino-3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one
CID 116994407
6-[amino(hydrazinyl)methyl]-4H-1,4-benzothiazin-3-one
CID 116947486
(3-oxo-4H-1,4-benzothiazin-7-yl)boronic acid
CID 91756091
6-(1-amino-2-sulfanylethyl)-4H-1,4-benzothiazin-3-one
CID 116830535
6-(1-aminopropyl)-4H-1,4-benzothiazin-3-one
CID 82494495
6-(1-bromo-2-oxopropyl)-4H-1,4-benzothiazin-3-one
CID 116859817
3-(3-oxo-4H-1,4-benzothiazin-7-yl)oxetane-3-carboxylic acid
CID 116994399
6-(1,4-diaminopentyl)-4H-1,4-benzothiazin-3-one
CID 116934368
7-(bromomethyl)-4H-1,4-benzothiazin-3-one
CID 116998901

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-oxo-4H-1,4-benzothiazin-7-yl)acetic acid?
The IUPAC name of 2-amino-2-(3-oxo-4H-1,4-benzothiazin-7-yl)acetic acid (CID 116994382) is 2-amino-2-(3-oxo-4H-1,4-benzothiazin-7-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(3-oxo-4H-1,4-benzothiazin-7-yl)acetic acid?
The canonical SMILES for 2-amino-2-(3-oxo-4H-1,4-benzothiazin-7-yl)acetic acid is NC(C(=O)O)c1ccc2c(c1)SCC(=O)N2.
What is the InChIKey of 2-amino-2-(3-oxo-4H-1,4-benzothiazin-7-yl)acetic acid?
The InChIKey is AOPNGWKFOZNLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c11-9(10(14)15)5-1-2-6-7(3-5)16-4-8(13)12-6/h1-3,9H,4,11H2,(H,12,13)(H,14,15).
What are the key properties of 2-amino-2-(3-oxo-4H-1,4-benzothiazin-7-yl)acetic acid?
2-amino-2-(3-oxo-4H-1,4-benzothiazin-7-yl)acetic acid has a molecular weight of 238.27 g/mol, XLogP of 0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-oxo-4H-1,4-benzothiazin-7-yl)acetic acid is sourced from PubChem (CID 116994382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).