(3-acetyl-4-oxo-1,3-thiazolidin-2-yl)methyl benzoate

C13H13NO4S — CID 121004136

IUPAC(3-acetyl-4-oxo-1,3-thiazolidin-2-yl)methyl benzoate
SMILESCC(=O)N1C(=O)CSC1COC(=O)c1ccccc1
InChIInChI=1S/C13H13NO4S/c1-9(15)14-11(16)8-19-12(14)7-18-13(17)10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3
InChIKeyAPEKBTBDEUDOFD-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.29
Rot. Bonds3

About (3-acetyl-4-oxo-1,3-thiazolidin-2-yl)methyl benzoate

(3-acetyl-4-oxo-1,3-thiazolidin-2-yl)methyl benzoate (PubChem CID 121004136) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is (3-acetyl-4-oxo-1,3-thiazolidin-2-yl)methyl benzoate.

Molecular Properties

Compound Name(3-acetyl-4-oxo-1,3-thiazolidin-2-yl)methyl benzoate
PubChem CID121004136
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name(3-acetyl-4-oxo-1,3-thiazolidin-2-yl)methyl benzoate
SMILESCC(=O)N1C(=O)CSC1COC(=O)c1ccccc1
InChIInChI=1S/C13H13NO4S/c1-9(15)14-11(16)8-19-12(14)7-18-13(17)10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3
InChIKeyAPEKBTBDEUDOFD-UHFFFAOYSA-N
XLogP1.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,5S)-3-acetyl-5-benzoyloxy-1,3-thiazolidin-2-yl]methyl benzoate
CID 10385399
(3-oxocyclobutyl)methyl benzoate
CID 15531476
[2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10823698
(2,2-dimethyl-4-oxocyclobutyl)methyl benzoate
CID 11207010
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
(3-acetyloxyoxolan-2-yl)methyl benzoate
CID 142930577
[(2R)-3-benzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate
CID 89490373
[(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 14679158
[(2R,4S)-4-methyl-1,3-oxathiolan-2-yl]methyl benzoate
CID 163488154

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-4-oxo-1,3-thiazolidin-2-yl)methyl benzoate?
The IUPAC name of (3-acetyl-4-oxo-1,3-thiazolidin-2-yl)methyl benzoate (CID 121004136) is (3-acetyl-4-oxo-1,3-thiazolidin-2-yl)methyl benzoate.
What is the SMILES notation for (3-acetyl-4-oxo-1,3-thiazolidin-2-yl)methyl benzoate?
The canonical SMILES for (3-acetyl-4-oxo-1,3-thiazolidin-2-yl)methyl benzoate is CC(=O)N1C(=O)CSC1COC(=O)c1ccccc1.
What is the InChIKey of (3-acetyl-4-oxo-1,3-thiazolidin-2-yl)methyl benzoate?
The InChIKey is APEKBTBDEUDOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-9(15)14-11(16)8-19-12(14)7-18-13(17)10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3.
What are the key properties of (3-acetyl-4-oxo-1,3-thiazolidin-2-yl)methyl benzoate?
(3-acetyl-4-oxo-1,3-thiazolidin-2-yl)methyl benzoate has a molecular weight of 279.32 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-4-oxo-1,3-thiazolidin-2-yl)methyl benzoate is sourced from PubChem (CID 121004136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).