2-(5-hydroxy-1,2-benzothiazol-3-yl)acetic acid

C9H7NO3S — CID 82611963

IUPAC2-(5-hydroxy-1,2-benzothiazol-3-yl)acetic acid
SMILESO=C(O)Cc1nsc2ccc(O)cc12
InChIInChI=1S/C9H7NO3S/c11-5-1-2-8-6(3-5)7(10-14-8)4-9(12)13/h1-3,11H,4H2,(H,12,13)
InChIKeyNSJCFEWOZGECSU-UHFFFAOYSA-N
MW209.23 g/mol
LogP1.63
Rot. Bonds2

About 2-(5-hydroxy-1,2-benzothiazol-3-yl)acetic acid

2-(5-hydroxy-1,2-benzothiazol-3-yl)acetic acid (PubChem CID 82611963) has the molecular formula C9H7NO3S and a molecular weight of 209.23 g/mol. Its IUPAC name is 2-(5-hydroxy-1,2-benzothiazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-hydroxy-1,2-benzothiazol-3-yl)acetic acid
PubChem CID82611963
Molecular FormulaC9H7NO3S
Molecular Weight209.23 g/mol
Exact Mass209.01
IUPAC Name2-(5-hydroxy-1,2-benzothiazol-3-yl)acetic acid
SMILESO=C(O)Cc1nsc2ccc(O)cc12
InChIInChI=1S/C9H7NO3S/c11-5-1-2-8-6(3-5)7(10-14-8)4-9(12)13/h1-3,11H,4H2,(H,12,13)
InChIKeyNSJCFEWOZGECSU-UHFFFAOYSA-N
XLogP1.63
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-1,2-benzothiazol-3-yl)acetic acid?
The IUPAC name of 2-(5-hydroxy-1,2-benzothiazol-3-yl)acetic acid (CID 82611963) is 2-(5-hydroxy-1,2-benzothiazol-3-yl)acetic acid.
What is the SMILES notation for 2-(5-hydroxy-1,2-benzothiazol-3-yl)acetic acid?
The canonical SMILES for 2-(5-hydroxy-1,2-benzothiazol-3-yl)acetic acid is O=C(O)Cc1nsc2ccc(O)cc12.
What is the InChIKey of 2-(5-hydroxy-1,2-benzothiazol-3-yl)acetic acid?
The InChIKey is NSJCFEWOZGECSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3S/c11-5-1-2-8-6(3-5)7(10-14-8)4-9(12)13/h1-3,11H,4H2,(H,12,13).
What are the key properties of 2-(5-hydroxy-1,2-benzothiazol-3-yl)acetic acid?
2-(5-hydroxy-1,2-benzothiazol-3-yl)acetic acid has a molecular weight of 209.23 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-1,2-benzothiazol-3-yl)acetic acid is sourced from PubChem (CID 82611963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).