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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Related Compounds

2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 5159797
(3,5-dimethylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 3371314
2,2,2-trichloroethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 4294591
2-(4-methylphenoxy)ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 4280363
propan-2-yl 2-(2-methylindol-1-yl)acetate
CID 54940863
(2-chlorophenyl)methyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 166369145
2-(2-oxo-1,3-benzothiazol-3-yl)-N-phenylacetamide
CID 705122
3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
CID 807438
N-(2-methoxyphenyl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 1081529
methyl 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoate
CID 22423105
propyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 5073803
S-(2-aminophenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate
CID 12800048

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).