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

C12H13NO3S — CID 648103

IUPACpropan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESCC(C)OC(=O)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C12H13NO3S/c1-8(2)16-11(14)7-13-9-5-3-4-6-10(9)17-12(13)15/h3-6,8H,7H2,1-2H3
InChIKeyQQHOARCCMHNAFS-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.01
Rot. Bonds3

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

propan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate (PubChem CID 648103) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is propan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
PubChem CID648103
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Namepropan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESCC(C)OC(=O)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C12H13NO3S/c1-8(2)16-11(14)7-13-9-5-3-4-6-10(9)17-12(13)15/h3-6,8H,7H2,1-2H3
InChIKeyQQHOARCCMHNAFS-UHFFFAOYSA-N
XLogP2.01
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of propan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate (CID 648103) is propan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for propan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate is CC(C)OC(=O)Cn1c(=O)sc2ccccc21.
What is the InChIKey of propan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The InChIKey is QQHOARCCMHNAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-8(2)16-11(14)7-13-9-5-3-4-6-10(9)17-12(13)15/h3-6,8H,7H2,1-2H3.
What are the key properties of propan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
propan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate has a molecular weight of 251.31 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 648103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).