acetic acid;7-(2-amino-1-hydroxyethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one

C11H14N2O5S — CID 67166260

IUPACacetic acid;7-(2-amino-1-hydroxyethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESCC(=O)O.NCC(O)c1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C9H10N2O3S.C2H4O2/c10-3-6(13)4-1-2-5(12)7-8(4)15-9(14)11-7;1-2(3)4/h1-2,6,12-13H,3,10H2,(H,11,14);1H3,(H,3,4)
InChIKeyBVHFKFPUQGRCBE-UHFFFAOYSA-N
MW286.31 g/mol
LogP0.38
Rot. Bonds2

About acetic acid;7-(2-amino-1-hydroxyethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one

acetic acid;7-(2-amino-1-hydroxyethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 67166260) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is acetic acid;7-(2-amino-1-hydroxyethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Nameacetic acid;7-(2-amino-1-hydroxyethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one
PubChem CID67166260
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Nameacetic acid;7-(2-amino-1-hydroxyethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESCC(=O)O.NCC(O)c1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C9H10N2O3S.C2H4O2/c10-3-6(13)4-1-2-5(12)7-8(4)15-9(14)11-7;1-2(3)4/h1-2,6,12-13H,3,10H2,(H,11,14);1H3,(H,3,4)
InChIKeyBVHFKFPUQGRCBE-UHFFFAOYSA-N
XLogP0.38
TPSA136.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze acetic acid;7-(2-amino-1-hydroxyethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetic acid;7-(2-amino-1-hydroxyethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of acetic acid;7-(2-amino-1-hydroxyethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 67166260) is acetic acid;7-(2-amino-1-hydroxyethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for acetic acid;7-(2-amino-1-hydroxyethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for acetic acid;7-(2-amino-1-hydroxyethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one is CC(=O)O.NCC(O)c1ccc(O)c2[nH]c(=O)sc12.
What is the InChIKey of acetic acid;7-(2-amino-1-hydroxyethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one?
The InChIKey is BVHFKFPUQGRCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S.C2H4O2/c10-3-6(13)4-1-2-5(12)7-8(4)15-9(14)11-7;1-2(3)4/h1-2,6,12-13H,3,10H2,(H,11,14);1H3,(H,3,4).
What are the key properties of acetic acid;7-(2-amino-1-hydroxyethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one?
acetic acid;7-(2-amino-1-hydroxyethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 286.31 g/mol, XLogP of 0.38, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;7-(2-amino-1-hydroxyethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 67166260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).