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

C12H21NO8S — CID 89483183

IUPACmethyl 3-acetyl-2-(1,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)C1CSC(C(O)C(O)C(O)C(O)CO)N1C(C)=O
InChIInChI=1S/C12H21NO8S/c1-5(15)13-6(12(20)21-2)4-22-11(13)10(19)9(18)8(17)7(16)3-14/h6-11,14,16-19H,3-4H2,1-2H3
InChIKeyLHECNLDHYYGZDL-UHFFFAOYSA-N
MW339.37 g/mol
LogP-3.11
Rot. Bonds6

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

methyl 3-acetyl-2-(1,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 89483183) has the molecular formula C12H21NO8S and a molecular weight of 339.37 g/mol. Its IUPAC name is methyl 3-acetyl-2-(1,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyl-2-(1,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylate
PubChem CID89483183
Molecular FormulaC12H21NO8S
Molecular Weight339.37 g/mol
Exact Mass339.10
IUPAC Namemethyl 3-acetyl-2-(1,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)C1CSC(C(O)C(O)C(O)C(O)CO)N1C(C)=O
InChIInChI=1S/C12H21NO8S/c1-5(15)13-6(12(20)21-2)4-22-11(13)10(19)9(18)8(17)7(16)3-14/h6-11,14,16-19H,3-4H2,1-2H3
InChIKeyLHECNLDHYYGZDL-UHFFFAOYSA-N
XLogP-3.11
TPSA147.76 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 5-3.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-2-(1,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl 3-acetyl-2-(1,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylate (CID 89483183) is methyl 3-acetyl-2-(1,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl 3-acetyl-2-(1,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl 3-acetyl-2-(1,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylate is COC(=O)C1CSC(C(O)C(O)C(O)C(O)CO)N1C(C)=O.
What is the InChIKey of methyl 3-acetyl-2-(1,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is LHECNLDHYYGZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO8S/c1-5(15)13-6(12(20)21-2)4-22-11(13)10(19)9(18)8(17)7(16)3-14/h6-11,14,16-19H,3-4H2,1-2H3.
What are the key properties of methyl 3-acetyl-2-(1,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylate?
methyl 3-acetyl-2-(1,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 339.37 g/mol, XLogP of -3.11, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-2-(1,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 89483183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).