2-amino-3-(4-hydroxy-1,3-benzothiazol-7-yl)propanoic acid

C10H10N2O3S — CID 23253802

IUPAC2-amino-3-(4-hydroxy-1,3-benzothiazol-7-yl)propanoic acid
SMILESNC(Cc1ccc(O)c2ncsc12)C(=O)O
InChIInChI=1S/C10H10N2O3S/c11-6(10(14)15)3-5-1-2-7(13)8-9(5)16-4-12-8/h1-2,4,6,13H,3,11H2,(H,14,15)
InChIKeyVEGBCFKOYRFKNO-UHFFFAOYSA-N
MW238.27 g/mol
LogP0.96
Rot. Bonds3

About 2-amino-3-(4-hydroxy-1,3-benzothiazol-7-yl)propanoic acid

2-amino-3-(4-hydroxy-1,3-benzothiazol-7-yl)propanoic acid (PubChem CID 23253802) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is 2-amino-3-(4-hydroxy-1,3-benzothiazol-7-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-hydroxy-1,3-benzothiazol-7-yl)propanoic acid
PubChem CID23253802
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name2-amino-3-(4-hydroxy-1,3-benzothiazol-7-yl)propanoic acid
SMILESNC(Cc1ccc(O)c2ncsc12)C(=O)O
InChIInChI=1S/C10H10N2O3S/c11-6(10(14)15)3-5-1-2-7(13)8-9(5)16-4-12-8/h1-2,4,6,13H,3,11H2,(H,14,15)
InChIKeyVEGBCFKOYRFKNO-UHFFFAOYSA-N
XLogP0.96
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-hydroxy-1,3-benzothiazol-7-yl)propanoic acid?
The IUPAC name of 2-amino-3-(4-hydroxy-1,3-benzothiazol-7-yl)propanoic acid (CID 23253802) is 2-amino-3-(4-hydroxy-1,3-benzothiazol-7-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-hydroxy-1,3-benzothiazol-7-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(4-hydroxy-1,3-benzothiazol-7-yl)propanoic acid is NC(Cc1ccc(O)c2ncsc12)C(=O)O.
What is the InChIKey of 2-amino-3-(4-hydroxy-1,3-benzothiazol-7-yl)propanoic acid?
The InChIKey is VEGBCFKOYRFKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c11-6(10(14)15)3-5-1-2-7(13)8-9(5)16-4-12-8/h1-2,4,6,13H,3,11H2,(H,14,15).
What are the key properties of 2-amino-3-(4-hydroxy-1,3-benzothiazol-7-yl)propanoic acid?
2-amino-3-(4-hydroxy-1,3-benzothiazol-7-yl)propanoic acid has a molecular weight of 238.27 g/mol, XLogP of 0.96, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-hydroxy-1,3-benzothiazol-7-yl)propanoic acid is sourced from PubChem (CID 23253802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).