[2-(1,3-benzothiazol-2-yl)phenyl] acetate

C15H11NO2S — CID 47097113

IUPAC[2-(1,3-benzothiazol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C15H11NO2S/c1-10(17)18-13-8-4-2-6-11(13)15-16-12-7-3-5-9-14(12)19-15/h2-9H,1H3
InChIKeyRROAZSCYKVNKOY-UHFFFAOYSA-N
MW269.33 g/mol
LogP3.89
Rot. Bonds2

About [2-(1,3-benzothiazol-2-yl)phenyl] acetate

[2-(1,3-benzothiazol-2-yl)phenyl] acetate (PubChem CID 47097113) has the molecular formula C15H11NO2S and a molecular weight of 269.33 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)phenyl] acetate
PubChem CID47097113
Molecular FormulaC15H11NO2S
Molecular Weight269.33 g/mol
Exact Mass269.05
IUPAC Name[2-(1,3-benzothiazol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C15H11NO2S/c1-10(17)18-13-8-4-2-6-11(13)15-16-12-7-3-5-9-14(12)19-15/h2-9H,1H3
InChIKeyRROAZSCYKVNKOY-UHFFFAOYSA-N
XLogP3.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [2-(1,3-benzothiazol-2-yl)phenyl] acetate?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)phenyl] acetate (CID 47097113) is [2-(1,3-benzothiazol-2-yl)phenyl] acetate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)phenyl] acetate?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)phenyl] acetate is CC(=O)Oc1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)phenyl] acetate?
The InChIKey is RROAZSCYKVNKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S/c1-10(17)18-13-8-4-2-6-11(13)15-16-12-7-3-5-9-14(12)19-15/h2-9H,1H3.
What are the key properties of [2-(1,3-benzothiazol-2-yl)phenyl] acetate?
[2-(1,3-benzothiazol-2-yl)phenyl] acetate has a molecular weight of 269.33 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)phenyl] acetate is sourced from PubChem (CID 47097113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).