6-(2-aminoacetyl)-3H-1,3-benzothiazol-2-one;hydrochloride

C9H9ClN2O2S — CID 18002792

IUPAC6-(2-aminoacetyl)-3H-1,3-benzothiazol-2-one;hydrochloride
SMILESCl.NCC(=O)c1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C9H8N2O2S.ClH/c10-4-7(12)5-1-2-6-8(3-5)14-9(13)11-6;/h1-3H,4,10H2,(H,11,13);1H
InChIKeyUHTHQCOOLULWPT-UHFFFAOYSA-N
MW244.70 g/mol
LogP1.15
Rot. Bonds2

About 6-(2-aminoacetyl)-3H-1,3-benzothiazol-2-one;hydrochloride

6-(2-aminoacetyl)-3H-1,3-benzothiazol-2-one;hydrochloride (PubChem CID 18002792) has the molecular formula C9H9ClN2O2S and a molecular weight of 244.70 g/mol. Its IUPAC name is 6-(2-aminoacetyl)-3H-1,3-benzothiazol-2-one;hydrochloride.

Molecular Properties

Compound Name6-(2-aminoacetyl)-3H-1,3-benzothiazol-2-one;hydrochloride
PubChem CID18002792
Molecular FormulaC9H9ClN2O2S
Molecular Weight244.70 g/mol
Exact Mass244.01
IUPAC Name6-(2-aminoacetyl)-3H-1,3-benzothiazol-2-one;hydrochloride
SMILESCl.NCC(=O)c1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C9H8N2O2S.ClH/c10-4-7(12)5-1-2-6-8(3-5)14-9(13)11-6;/h1-3H,4,10H2,(H,11,13);1H
InChIKeyUHTHQCOOLULWPT-UHFFFAOYSA-N
XLogP1.15
TPSA75.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoacetyl)-3H-1,3-benzothiazol-2-one;hydrochloride?
The IUPAC name of 6-(2-aminoacetyl)-3H-1,3-benzothiazol-2-one;hydrochloride (CID 18002792) is 6-(2-aminoacetyl)-3H-1,3-benzothiazol-2-one;hydrochloride.
What is the SMILES notation for 6-(2-aminoacetyl)-3H-1,3-benzothiazol-2-one;hydrochloride?
The canonical SMILES for 6-(2-aminoacetyl)-3H-1,3-benzothiazol-2-one;hydrochloride is Cl.NCC(=O)c1ccc2[nH]c(=O)sc2c1.
What is the InChIKey of 6-(2-aminoacetyl)-3H-1,3-benzothiazol-2-one;hydrochloride?
The InChIKey is UHTHQCOOLULWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S.ClH/c10-4-7(12)5-1-2-6-8(3-5)14-9(13)11-6;/h1-3H,4,10H2,(H,11,13);1H.
What are the key properties of 6-(2-aminoacetyl)-3H-1,3-benzothiazol-2-one;hydrochloride?
6-(2-aminoacetyl)-3H-1,3-benzothiazol-2-one;hydrochloride has a molecular weight of 244.70 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoacetyl)-3H-1,3-benzothiazol-2-one;hydrochloride is sourced from PubChem (CID 18002792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).