2-(2-acetyloxyphenyl)-3-(3-acetylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid

C17H19NO6S2 — CID 3058352

IUPAC2-(2-acetyloxyphenyl)-3-(3-acetylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)Oc1ccccc1C1SCC(C(=O)O)N1C(=O)CCSC(C)=O
InChIInChI=1S/C17H19NO6S2/c1-10(19)24-14-6-4-3-5-12(14)16-18(13(9-26-16)17(22)23)15(21)7-8-25-11(2)20/h3-6,13,16H,7-9H2,1-2H3,(H,22,23)
InChIKeyXNWRFHDIFVKSNS-UHFFFAOYSA-N
MW397.47 g/mol
LogP2.31
Rot. Bonds6

About 2-(2-acetyloxyphenyl)-3-(3-acetylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid

2-(2-acetyloxyphenyl)-3-(3-acetylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 3058352) has the molecular formula C17H19NO6S2 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-(2-acetyloxyphenyl)-3-(3-acetylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-acetyloxyphenyl)-3-(3-acetylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID3058352
Molecular FormulaC17H19NO6S2
Molecular Weight397.47 g/mol
Exact Mass397.07
IUPAC Name2-(2-acetyloxyphenyl)-3-(3-acetylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)Oc1ccccc1C1SCC(C(=O)O)N1C(=O)CCSC(C)=O
InChIInChI=1S/C17H19NO6S2/c1-10(19)24-14-6-4-3-5-12(14)16-18(13(9-26-16)17(22)23)15(21)7-8-25-11(2)20/h3-6,13,16H,7-9H2,1-2H3,(H,22,23)
InChIKeyXNWRFHDIFVKSNS-UHFFFAOYSA-N
XLogP2.31
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Fentiapril
CID 71244
4-Thiazolidinecarboxylic acid, 2-(2-hydroxyphenyl)-3-(3-mercapto-1-oxopropyl)-
CID 122113
Acetic acid, (acetylthio)-, 2-(2-(3-((acetylthio)acetyl)-2-thiazolidinyl)ethyl)phenyl ester
CID 3025469
2-(4-Methoxyphenyl)-3-propanoyl-1,3-thiazolidine-4-carboxylic acid
CID 5309963
(2R)-2-[2-[3-(4-tert-butylphenoxy)phenyl]-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid
CID 16057034
(4R)-2-(2-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 12915701
(2S)-2-[2-[3-(4-tert-butylphenoxy)phenyl]-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid
CID 11744033
(4R)-3-acetyl-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 9551606
(2R)-2-[2-[3-(4-tert-butylphenoxy)phenyl]-5-methyl-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid
CID 16052917
Bz(2-OPh)-N(Me)Cys((E,E)-farnesyl)((E,E)-farnesyl)-OH
CID 45114038
3-Acetyl-2-(4-methoxyphenyl)thiazolidine-4-carboxylic acid
CID 2827732
SA-738
CID 158462

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyloxyphenyl)-3-(3-acetylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(2-acetyloxyphenyl)-3-(3-acetylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid (CID 3058352) is 2-(2-acetyloxyphenyl)-3-(3-acetylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(2-acetyloxyphenyl)-3-(3-acetylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(2-acetyloxyphenyl)-3-(3-acetylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid is CC(=O)Oc1ccccc1C1SCC(C(=O)O)N1C(=O)CCSC(C)=O.
What is the InChIKey of 2-(2-acetyloxyphenyl)-3-(3-acetylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is XNWRFHDIFVKSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6S2/c1-10(19)24-14-6-4-3-5-12(14)16-18(13(9-26-16)17(22)23)15(21)7-8-25-11(2)20/h3-6,13,16H,7-9H2,1-2H3,(H,22,23).
What are the key properties of 2-(2-acetyloxyphenyl)-3-(3-acetylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
2-(2-acetyloxyphenyl)-3-(3-acetylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 397.47 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyloxyphenyl)-3-(3-acetylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 3058352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).