[7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-yl] acetate

C11H12N2O3S — CID 69170394

IUPAC[7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-yl] acetate
SMILESCC(=O)Oc1ccc(CCN)c2sc(=O)[nH]c12
InChIInChI=1S/C11H12N2O3S/c1-6(14)16-8-3-2-7(4-5-12)10-9(8)13-11(15)17-10/h2-3H,4-5,12H2,1H3,(H,13,15)
InChIKeyISHDBCHKFAMMOY-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.02
Rot. Bonds3

About [7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-yl] acetate

[7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-yl] acetate (PubChem CID 69170394) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is [7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-yl] acetate.

Molecular Properties

Compound Name[7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-yl] acetate
PubChem CID69170394
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name[7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-yl] acetate
SMILESCC(=O)Oc1ccc(CCN)c2sc(=O)[nH]c12
InChIInChI=1S/C11H12N2O3S/c1-6(14)16-8-3-2-7(4-5-12)10-9(8)13-11(15)17-10/h2-3H,4-5,12H2,1H3,(H,13,15)
InChIKeyISHDBCHKFAMMOY-UHFFFAOYSA-N
XLogP1.02
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-yl] acetate?
The IUPAC name of [7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-yl] acetate (CID 69170394) is [7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-yl] acetate.
What is the SMILES notation for [7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-yl] acetate?
The canonical SMILES for [7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-yl] acetate is CC(=O)Oc1ccc(CCN)c2sc(=O)[nH]c12.
What is the InChIKey of [7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-yl] acetate?
The InChIKey is ISHDBCHKFAMMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-6(14)16-8-3-2-7(4-5-12)10-9(8)13-11(15)17-10/h2-3H,4-5,12H2,1H3,(H,13,15).
What are the key properties of [7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-yl] acetate?
[7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-yl] acetate has a molecular weight of 252.29 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-yl] acetate is sourced from PubChem (CID 69170394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).