methyl 2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate

C20H29NO12S — CID 53380511

IUPACmethyl 2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)C1CSC(C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)N1
InChIInChI=1S/C20H29NO12S/c1-9(22)29-7-15(30-10(2)23)16(31-11(3)24)17(32-12(4)25)18(33-13(5)26)19-21-14(8-34-19)20(27)28-6/h14-19,21H,7-8H2,1-6H3
InChIKeyPZTNKNOSMWPFON-UHFFFAOYSA-N
MW507.51 g/mol
LogP-0.52
Rot. Bonds11

About methyl 2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate

methyl 2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 53380511) has the molecular formula C20H29NO12S and a molecular weight of 507.51 g/mol. Its IUPAC name is methyl 2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate
PubChem CID53380511
Molecular FormulaC20H29NO12S
Molecular Weight507.51 g/mol
Exact Mass507.14
IUPAC Namemethyl 2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)C1CSC(C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)N1
InChIInChI=1S/C20H29NO12S/c1-9(22)29-7-15(30-10(2)23)16(31-11(3)24)17(32-12(4)25)18(33-13(5)26)19-21-14(8-34-19)20(27)28-6/h14-19,21H,7-8H2,1-6H3
InChIKeyPZTNKNOSMWPFON-UHFFFAOYSA-N
XLogP-0.52
TPSA169.83 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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 methyl 2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl 2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate (CID 53380511) is methyl 2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl 2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl 2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate is COC(=O)C1CSC(C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)N1.
What is the InChIKey of methyl 2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is PZTNKNOSMWPFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO12S/c1-9(22)29-7-15(30-10(2)23)16(31-11(3)24)17(32-12(4)25)18(33-13(5)26)19-21-14(8-34-19)20(27)28-6/h14-19,21H,7-8H2,1-6H3.
What are the key properties of methyl 2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate?
methyl 2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 507.51 g/mol, XLogP of -0.52, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 53380511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).