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

C11H14N2O4S — CID 10825907

IUPAC(3R)-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid
SMILESNCC(O)c1ccc(O)c2c1SC[C@@H](C(=O)O)N2
InChIInChI=1S/C11H14N2O4S/c12-3-8(15)5-1-2-7(14)9-10(5)18-4-6(13-9)11(16)17/h1-2,6,8,13-15H,3-4,12H2,(H,16,17)/t6-,8?/m0/s1
InChIKeyKOMGRUCKJOMKMM-UUEFVBAFSA-N
MW270.31 g/mol
LogP0.36
Rot. Bonds3

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

(3R)-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid (PubChem CID 10825907) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is (3R)-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid
PubChem CID10825907
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name(3R)-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid
SMILESNCC(O)c1ccc(O)c2c1SC[C@@H](C(=O)O)N2
InChIInChI=1S/C11H14N2O4S/c12-3-8(15)5-1-2-7(14)9-10(5)18-4-6(13-9)11(16)17/h1-2,6,8,13-15H,3-4,12H2,(H,16,17)/t6-,8?/m0/s1
InChIKeyKOMGRUCKJOMKMM-UUEFVBAFSA-N
XLogP0.36
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid?
The IUPAC name of (3R)-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid (CID 10825907) is (3R)-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid.
What is the SMILES notation for (3R)-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid?
The canonical SMILES for (3R)-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid is NCC(O)c1ccc(O)c2c1SC[C@@H](C(=O)O)N2.
What is the InChIKey of (3R)-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid?
The InChIKey is KOMGRUCKJOMKMM-UUEFVBAFSA-N. The full InChI is InChI=1S/C11H14N2O4S/c12-3-8(15)5-1-2-7(14)9-10(5)18-4-6(13-9)11(16)17/h1-2,6,8,13-15H,3-4,12H2,(H,16,17)/t6-,8?/m0/s1.
What are the key properties of (3R)-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid?
(3R)-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 0.36, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid is sourced from PubChem (CID 10825907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).