2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid

C10H9NO3S — CID 174463087

IUPAC2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid
SMILESO=C(O)Cc1ccc2sc(CO)nc2c1
InChIInChI=1S/C10H9NO3S/c12-5-9-11-7-3-6(4-10(13)14)1-2-8(7)15-9/h1-3,12H,4-5H2,(H,13,14)
InChIKeyCQKAKRNDXPRNLV-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.42
Rot. Bonds3

About 2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid

2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid (PubChem CID 174463087) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid
PubChem CID174463087
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Name2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid
SMILESO=C(O)Cc1ccc2sc(CO)nc2c1
InChIInChI=1S/C10H9NO3S/c12-5-9-11-7-3-6(4-10(13)14)1-2-8(7)15-9/h1-3,12H,4-5H2,(H,13,14)
InChIKeyCQKAKRNDXPRNLV-UHFFFAOYSA-N
XLogP1.42
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(phenoxymethyl)-1,3-benzothiazol-5-yl]acetic acid
CID 95497583
2-(2-methylsulfanyl-1,3-benzothiazol-5-yl)acetic acid
CID 83898511
2-[2-(dimethylamino)-1,3-benzothiazol-5-yl]acetic acid
CID 83897148
2-[2-(2-methoxyethyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105314
1-(2-tert-butyl-1,3-benzothiazol-5-yl)propan-2-one
CID 117371683
2-(2-phenyl-1,3-benzothiazol-5-yl)acetate
CID 5092860
2-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thiophen-2-yl]acetic acid
CID 59698816
2-[(5-chloro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid
CID 104570542
2-(2-oxo-2-sulfanylethyl)-1,3-benzothiazole-5-carboxylic acid
CID 19772402
3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid
CID 82286525
2-[3-(hydroxymethyl)-1-benzothiophen-5-yl]acetic acid
CID 174463090
2-ethyl-1,3-benzothiazole-5-carboxylic acid
CID 59426527

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid (CID 174463087) is 2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid is O=C(O)Cc1ccc2sc(CO)nc2c1.
What is the InChIKey of 2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid?
The InChIKey is CQKAKRNDXPRNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c12-5-9-11-7-3-6(4-10(13)14)1-2-8(7)15-9/h1-3,12H,4-5H2,(H,13,14).
What are the key properties of 2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid?
2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid has a molecular weight of 223.25 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid is sourced from PubChem (CID 174463087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).