S-[1-(2-methyl-1,3-benzoxazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate

C14H14N2O3S — CID 168705828

IUPACS-[1-(2-methyl-1,3-benzoxazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cccc3oc(C)nc23)C1
InChIInChI=1S/C14H14N2O3S/c1-8-15-14-11(4-3-5-12(14)19-8)16-7-10(6-13(16)18)20-9(2)17/h3-5,10H,6-7H2,1-2H3
InChIKeyNOWRKEPKXSKPNH-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.52
Rot. Bonds2

About S-[1-(2-methyl-1,3-benzoxazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(2-methyl-1,3-benzoxazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705828) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is S-[1-(2-methyl-1,3-benzoxazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2-methyl-1,3-benzoxazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705828
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC NameS-[1-(2-methyl-1,3-benzoxazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cccc3oc(C)nc23)C1
InChIInChI=1S/C14H14N2O3S/c1-8-15-14-11(4-3-5-12(14)19-8)16-7-10(6-13(16)18)20-9(2)17/h3-5,10H,6-7H2,1-2H3
InChIKeyNOWRKEPKXSKPNH-UHFFFAOYSA-N
XLogP2.52
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(5-oxo-1-quinolin-8-ylpyrrolidin-3-yl) ethanethioate
CID 168707029
S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707198
S-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705025
S-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706835
S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707292
S-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707260
S-[1-(2-chloro-6-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705628
S-[1-(1,5-dimethylpyrazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705604
S-[1-(2-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705286
S-[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707276
S-[1-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706989
S-(1-dibenzofuran-3-yl-5-oxopyrrolidin-3-yl) ethanethioate
CID 168706626

Frequently Asked Questions

What is the IUPAC name of S-[1-(2-methyl-1,3-benzoxazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(2-methyl-1,3-benzoxazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705828) is S-[1-(2-methyl-1,3-benzoxazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(2-methyl-1,3-benzoxazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(2-methyl-1,3-benzoxazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2cccc3oc(C)nc23)C1.
What is the InChIKey of S-[1-(2-methyl-1,3-benzoxazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is NOWRKEPKXSKPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-8-15-14-11(4-3-5-12(14)19-8)16-7-10(6-13(16)18)20-9(2)17/h3-5,10H,6-7H2,1-2H3.
What are the key properties of S-[1-(2-methyl-1,3-benzoxazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(2-methyl-1,3-benzoxazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 290.34 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2-methyl-1,3-benzoxazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).