2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone

C13H14N2O4S — CID 79404054

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H14N2O4S/c16-9-5-15(6-10(9)17)12(18)7-20-13-14-8-3-1-2-4-11(8)19-13/h1-4,9-10,16-17H,5-7H2/t9-,10+
InChIKeyCTSBTRWLNZDOPA-AOOOYVTPSA-N
MW294.33 g/mol
LogP0.48
Rot. Bonds3

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone (PubChem CID 79404054) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone
PubChem CID79404054
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H14N2O4S/c16-9-5-15(6-10(9)17)12(18)7-20-13-14-8-3-1-2-4-11(8)19-13/h1-4,9-10,16-17H,5-7H2/t9-,10+
InChIKeyCTSBTRWLNZDOPA-AOOOYVTPSA-N
XLogP0.48
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 9006320
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 9006318
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1094264
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone
CID 90608361
methyl (2S)-4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]thiomorpholine-2-carboxylate
CID 9006325
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(4-fluorophenyl)azepan-1-yl]ethanone
CID 99873258
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(cyclopropylcarbamoyl)acetamide
CID 7756295
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone
CID 90587773
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 27874426
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421448
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2640270
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]ethanone
CID 122259243

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone (CID 79404054) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone is O=C(CSc1nc2ccccc2o1)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone?
The InChIKey is CTSBTRWLNZDOPA-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H14N2O4S/c16-9-5-15(6-10(9)17)12(18)7-20-13-14-8-3-1-2-4-11(8)19-13/h1-4,9-10,16-17H,5-7H2/t9-,10+.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone has a molecular weight of 294.33 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 79404054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).