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

C19H27NO12S — CID 12575653

IUPAC2-(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)C1NC(C(=O)O)CS1
InChIInChI=1S/C19H27NO12S/c1-8(21)28-6-14(29-9(2)22)15(30-10(3)23)16(31-11(4)24)17(32-12(5)25)18-20-13(7-33-18)19(26)27/h13-18,20H,6-7H2,1-5H3,(H,26,27)
InChIKeyCKTVNLYWQOWHDU-UHFFFAOYSA-N
MW493.49 g/mol
LogP-0.61
Rot. Bonds11

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

2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 12575653) has the molecular formula C19H27NO12S and a molecular weight of 493.49 g/mol. Its IUPAC name is 2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID12575653
Molecular FormulaC19H27NO12S
Molecular Weight493.49 g/mol
Exact Mass493.13
IUPAC Name2-(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)C1NC(C(=O)O)CS1
InChIInChI=1S/C19H27NO12S/c1-8(21)28-6-14(29-9(2)22)15(30-10(3)23)16(31-11(4)24)17(32-12(5)25)18-20-13(7-33-18)19(26)27/h13-18,20H,6-7H2,1-5H3,(H,26,27)
InChIKeyCKTVNLYWQOWHDU-UHFFFAOYSA-N
XLogP-0.61
TPSA180.83 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid (CID 12575653) is 2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 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)C1NC(C(=O)O)CS1.
What is the InChIKey of 2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is CKTVNLYWQOWHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO12S/c1-8(21)28-6-14(29-9(2)22)15(30-10(3)23)16(31-11(4)24)17(32-12(5)25)18-20-13(7-33-18)19(26)27/h13-18,20H,6-7H2,1-5H3,(H,26,27).
What are the key properties of 2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid?
2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 493.49 g/mol, XLogP of -0.61, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 12575653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).