8-(2-amino-2-carboxyethyl)-5-hydroxy-2H-1,4-benzothiazine-3-carboxylic acid

C12H12N2O5S — CID 101465615

IUPAC8-(2-amino-2-carboxyethyl)-5-hydroxy-2H-1,4-benzothiazine-3-carboxylic acid
SMILESNC(Cc1ccc(O)c2c1SCC(C(=O)O)=N2)C(=O)O
InChIInChI=1S/C12H12N2O5S/c13-6(11(16)17)3-5-1-2-8(15)9-10(5)20-4-7(14-9)12(18)19/h1-2,6,15H,3-4,13H2,(H,16,17)(H,18,19)
InChIKeyRQBIFHFSVGODDD-UHFFFAOYSA-N
MW296.30 g/mol
LogP0.61
Rot. Bonds4

About 8-(2-amino-2-carboxyethyl)-5-hydroxy-2H-1,4-benzothiazine-3-carboxylic acid

8-(2-amino-2-carboxyethyl)-5-hydroxy-2H-1,4-benzothiazine-3-carboxylic acid (PubChem CID 101465615) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is 8-(2-amino-2-carboxyethyl)-5-hydroxy-2H-1,4-benzothiazine-3-carboxylic acid.

Molecular Properties

Compound Name8-(2-amino-2-carboxyethyl)-5-hydroxy-2H-1,4-benzothiazine-3-carboxylic acid
PubChem CID101465615
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Name8-(2-amino-2-carboxyethyl)-5-hydroxy-2H-1,4-benzothiazine-3-carboxylic acid
SMILESNC(Cc1ccc(O)c2c1SCC(C(=O)O)=N2)C(=O)O
InChIInChI=1S/C12H12N2O5S/c13-6(11(16)17)3-5-1-2-8(15)9-10(5)20-4-7(14-9)12(18)19/h1-2,6,15H,3-4,13H2,(H,16,17)(H,18,19)
InChIKeyRQBIFHFSVGODDD-UHFFFAOYSA-N
XLogP0.61
TPSA133.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 23253802
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CID 10535946
2-amino-3-(2-ethyl-3-fluoro-4-hydroxyphenyl)propanoic acid
CID 155926335
2-amino-3-(3,4-dihydroxy-2-propan-2-ylphenyl)propanoic acid
CID 22326284
2-amino-3-[5-(difluoromethyl)-2-hydroxyphenyl]propanoic acid
CID 84694277
(2S)-2-amino-3-[4-(4-hydroxy-2,3-diiodophenoxy)-2,3-diiodophenyl]propanoic acid
CID 66973555
2-amino-3-(4-chloro-2-hydroxyphenyl)propanoic acid
CID 82613831
2-amino-3-(8-hydroxyquinolin-5-yl)propanoic acid;dihydrochloride
CID 154727412
2-amino-3-(2-fluoro-4-hydroxy-3-methylsulfanylphenyl)propanoic acid
CID 117364576
(2S)-2-amino-3-(3-chloro-2-formyl-4-hydroxyphenyl)propanoic acid
CID 135203756
2-amino-3-[2-[(2S)-2-amino-3-sulfanylpropanoyl]-3,4-dihydroxyphenyl]propanoic acid
CID 21123809
2-amino-3-(2-amino-4-hydroxyphenyl)propanoic acid
CID 5134354

Frequently Asked Questions

What is the IUPAC name of 8-(2-amino-2-carboxyethyl)-5-hydroxy-2H-1,4-benzothiazine-3-carboxylic acid?
The IUPAC name of 8-(2-amino-2-carboxyethyl)-5-hydroxy-2H-1,4-benzothiazine-3-carboxylic acid (CID 101465615) is 8-(2-amino-2-carboxyethyl)-5-hydroxy-2H-1,4-benzothiazine-3-carboxylic acid.
What is the SMILES notation for 8-(2-amino-2-carboxyethyl)-5-hydroxy-2H-1,4-benzothiazine-3-carboxylic acid?
The canonical SMILES for 8-(2-amino-2-carboxyethyl)-5-hydroxy-2H-1,4-benzothiazine-3-carboxylic acid is NC(Cc1ccc(O)c2c1SCC(C(=O)O)=N2)C(=O)O.
What is the InChIKey of 8-(2-amino-2-carboxyethyl)-5-hydroxy-2H-1,4-benzothiazine-3-carboxylic acid?
The InChIKey is RQBIFHFSVGODDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c13-6(11(16)17)3-5-1-2-8(15)9-10(5)20-4-7(14-9)12(18)19/h1-2,6,15H,3-4,13H2,(H,16,17)(H,18,19).
What are the key properties of 8-(2-amino-2-carboxyethyl)-5-hydroxy-2H-1,4-benzothiazine-3-carboxylic acid?
8-(2-amino-2-carboxyethyl)-5-hydroxy-2H-1,4-benzothiazine-3-carboxylic acid has a molecular weight of 296.30 g/mol, XLogP of 0.61, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-amino-2-carboxyethyl)-5-hydroxy-2H-1,4-benzothiazine-3-carboxylic acid is sourced from PubChem (CID 101465615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).