2-(1,3-benzoxazol-2-ylsulfanyl)-1-pyrrolidin-1-ylethanone

C13H14N2O2S — CID 2403325

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCCC1
InChIInChI=1S/C13H14N2O2S/c16-12(15-7-3-4-8-15)9-18-13-14-10-5-1-2-6-11(10)17-13/h1-2,5-6H,3-4,7-9H2
InChIKeyZSIHMSYLHXFDCG-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.54
Rot. Bonds3

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-pyrrolidin-1-ylethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-pyrrolidin-1-ylethanone (PubChem CID 2403325) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-pyrrolidin-1-ylethanone
PubChem CID2403325
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCCC1
InChIInChI=1S/C13H14N2O2S/c16-12(15-7-3-4-8-15)9-18-13-14-10-5-1-2-6-11(10)17-13/h1-2,5-6H,3-4,7-9H2
InChIKeyZSIHMSYLHXFDCG-UHFFFAOYSA-N
XLogP2.54
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methylbenzoxazole
CID 7225
2-Chlorobenzoxazole
CID 11986
3,3'-Diethyloxacarbocyanine iodide
CID 6538326
3,3'-Diethyloxadicarbocyanine iodide
CID 5702692
Benzoxazolium, 3-ethyl-2-methyl-, iodide (1:1)
CID 21331
Benzoxazole, 2-ethyl-
CID 23239
1-(Benzoxazol-2-ylthio)-propan-2-one
CID 539510
2-(Methylthio)benzoxazole
CID 4178773
1,3-Benzoxazole-2-carbonitrile
CID 11147793
3-(1,3-benzoxazol-2-ylmethylamino)-6-methyl-5-methylsulfanyl-1H-pyridin-2-one
CID 454432
3-(1,3-benzoxazol-2-ylmethylamino)-5-ethylsulfanyl-6-methyl-1H-pyridin-2-one
CID 454433
(1R,2R)-2-[(1,3-benzoxazol-2-ylsulfanyl)methyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 9967252

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-pyrrolidin-1-ylethanone (CID 2403325) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-pyrrolidin-1-ylethanone is O=C(CSc1nc2ccccc2o1)N1CCCC1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-pyrrolidin-1-ylethanone?
The InChIKey is ZSIHMSYLHXFDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c16-12(15-7-3-4-8-15)9-18-13-14-10-5-1-2-6-11(10)17-13/h1-2,5-6H,3-4,7-9H2.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-pyrrolidin-1-ylethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-pyrrolidin-1-ylethanone has a molecular weight of 262.33 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 2403325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).