2-hydroxy-3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid

C10H9NO4S — CID 81435653

IUPAC2-hydroxy-3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid
SMILESO=C(O)C(O)Cn1sc2ccccc2c1=O
InChIInChI=1S/C10H9NO4S/c12-7(10(14)15)5-11-9(13)6-3-1-2-4-8(6)16-11/h1-4,7,12H,5H2,(H,14,15)
InChIKeyPRIUQFFLJJNQKN-UHFFFAOYSA-N
MW239.25 g/mol
LogP0.51
Rot. Bonds3

About 2-hydroxy-3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid

2-hydroxy-3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid (PubChem CID 81435653) has the molecular formula C10H9NO4S and a molecular weight of 239.25 g/mol. Its IUPAC name is 2-hydroxy-3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid
PubChem CID81435653
Molecular FormulaC10H9NO4S
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Name2-hydroxy-3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid
SMILESO=C(O)C(O)Cn1sc2ccccc2c1=O
InChIInChI=1S/C10H9NO4S/c12-7(10(14)15)5-11-9(13)6-3-1-2-4-8(6)16-11/h1-4,7,12H,5H2,(H,14,15)
InChIKeyPRIUQFFLJJNQKN-UHFFFAOYSA-N
XLogP0.51
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-[(3-oxo-1,2-benzothiazol-2-yl)methyl]pentanoic acid
CID 81435443
2-(2-cyclopropyl-2-hydroxyethyl)-1,2-benzothiazol-3-one
CID 104549606
5-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]hexanoic acid
CID 81435128
1-(3-oxo-1,2-benzothiazol-2-yl)propan-2-yl N-phenylcarbamate
CID 10806174
2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid
CID 58466360
1-[(3-oxo-1,2-benzothiazol-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 115450800
N-hydroxy-4-[(3-oxo-1,2-benzothiazol-2-yl)methyl]benzamide
CID 58011595
2-(3,3-dimethyl-2-oxobutyl)-1,2-benzothiazol-3-one
CID 138578978
[1-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)ethyl] 3-bromobenzoate
CID 141324466
2-(3-oxo-1,2-benzothiazol-2-yl)ethanethioamide
CID 81434584
2-prop-2-ynyl-1,2-benzothiazol-3-one
CID 53315389
2-(2,2-dimethylpropyl)-1,2-benzothiazol-3-one
CID 59860472

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid?
The IUPAC name of 2-hydroxy-3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid (CID 81435653) is 2-hydroxy-3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid.
What is the SMILES notation for 2-hydroxy-3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid?
The canonical SMILES for 2-hydroxy-3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid is O=C(O)C(O)Cn1sc2ccccc2c1=O.
What is the InChIKey of 2-hydroxy-3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid?
The InChIKey is PRIUQFFLJJNQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4S/c12-7(10(14)15)5-11-9(13)6-3-1-2-4-8(6)16-11/h1-4,7,12H,5H2,(H,14,15).
What are the key properties of 2-hydroxy-3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid?
2-hydroxy-3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid has a molecular weight of 239.25 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid is sourced from PubChem (CID 81435653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).