2-(1,2-benzothiazol-3-yl)propan-2-yl acetate

C12H13NO2S — CID 174428236

IUPAC2-(1,2-benzothiazol-3-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)c1nsc2ccccc12
InChIInChI=1S/C12H13NO2S/c1-8(14)15-12(2,3)11-9-6-4-5-7-10(9)16-13-11/h4-7H,1-3H3
InChIKeyBHHACEQMIVFBKH-UHFFFAOYSA-N
MW235.31 g/mol
LogP3.09
Rot. Bonds2

About 2-(1,2-benzothiazol-3-yl)propan-2-yl acetate

2-(1,2-benzothiazol-3-yl)propan-2-yl acetate (PubChem CID 174428236) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-(1,2-benzothiazol-3-yl)propan-2-yl acetate.

Molecular Properties

Compound Name2-(1,2-benzothiazol-3-yl)propan-2-yl acetate
PubChem CID174428236
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name2-(1,2-benzothiazol-3-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)c1nsc2ccccc12
InChIInChI=1S/C12H13NO2S/c1-8(14)15-12(2,3)11-9-6-4-5-7-10(9)16-13-11/h4-7H,1-3H3
InChIKeyBHHACEQMIVFBKH-UHFFFAOYSA-N
XLogP3.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzothiazol-3-yl)propan-2-yl acetate?
The IUPAC name of 2-(1,2-benzothiazol-3-yl)propan-2-yl acetate (CID 174428236) is 2-(1,2-benzothiazol-3-yl)propan-2-yl acetate.
What is the SMILES notation for 2-(1,2-benzothiazol-3-yl)propan-2-yl acetate?
The canonical SMILES for 2-(1,2-benzothiazol-3-yl)propan-2-yl acetate is CC(=O)OC(C)(C)c1nsc2ccccc12.
What is the InChIKey of 2-(1,2-benzothiazol-3-yl)propan-2-yl acetate?
The InChIKey is BHHACEQMIVFBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-8(14)15-12(2,3)11-9-6-4-5-7-10(9)16-13-11/h4-7H,1-3H3.
What are the key properties of 2-(1,2-benzothiazol-3-yl)propan-2-yl acetate?
2-(1,2-benzothiazol-3-yl)propan-2-yl acetate has a molecular weight of 235.31 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzothiazol-3-yl)propan-2-yl acetate is sourced from PubChem (CID 174428236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).