3-acetyl-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid

C21H29NO13S — CID 583243

IUPAC3-acetyl-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1SCC(C(=O)O)N1C(C)=O
InChIInChI=1S/C21H29NO13S/c1-9(23)22-15(21(29)30)8-36-20(22)19(35-14(6)28)18(34-13(5)27)17(33-12(4)26)16(32-11(3)25)7-31-10(2)24/h15-20H,7-8H2,1-6H3,(H,29,30)
InChIKeyCUZJJJXJJIXIHX-UHFFFAOYSA-N
MW535.52 g/mol
LogP-0.35
Rot. Bonds11

About 3-acetyl-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid

3-acetyl-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 583243) has the molecular formula C21H29NO13S and a molecular weight of 535.52 g/mol. Its IUPAC name is 3-acetyl-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID583243
Molecular FormulaC21H29NO13S
Molecular Weight535.52 g/mol
Exact Mass535.14
IUPAC Name3-acetyl-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1SCC(C(=O)O)N1C(C)=O
InChIInChI=1S/C21H29NO13S/c1-9(23)22-15(21(29)30)8-36-20(22)19(35-14(6)28)18(34-13(5)27)17(33-12(4)26)16(32-11(3)25)7-31-10(2)24/h15-20H,7-8H2,1-6H3,(H,29,30)
InChIKeyCUZJJJXJJIXIHX-UHFFFAOYSA-N
XLogP-0.35
TPSA189.11 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.52
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-5-[3-acetyl-4-(dodecylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 60167482
[4-[3-Acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate
CID 3418130
[(2S,3R,4R)-4-[(2R,4R)-3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate
CID 2728813
Methyl 3-(hydroxymethyl)-2-[1,2,3,4,5-pentakis(acetyloxy)pentyl]-1,3-thiazolidine-4-carboxylate
CID 11837462
(2S,4R)-3-acetyl-5,5-dimethyl-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid
CID 2825732
methyl (2S,4R)-3-acetyl-2-[(1S,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-1,3-thiazolidine-4-carboxylate
CID 2825782
(2R,4S)-5,5-dimethyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid
CID 12575644
(2S,4S)-5,5-dimethyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid
CID 12575645
2-(1,2,3,4,5-Pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid
CID 12575653
Methyl 2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate
CID 53380511
[4-(8-Acetyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl)-2,3,4-triacetyloxybutyl] acetate
CID 72671443
3-Acetyl-2-(2,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylic acid
CID 89482746

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-acetyl-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid (CID 583243) is 3-acetyl-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-acetyl-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-acetyl-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1SCC(C(=O)O)N1C(C)=O.
What is the InChIKey of 3-acetyl-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is CUZJJJXJJIXIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO13S/c1-9(23)22-15(21(29)30)8-36-20(22)19(35-14(6)28)18(34-13(5)27)17(33-12(4)26)16(32-11(3)25)7-31-10(2)24/h15-20H,7-8H2,1-6H3,(H,29,30).
What are the key properties of 3-acetyl-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid?
3-acetyl-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 535.52 g/mol, XLogP of -0.35, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 583243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).