3-acetyl-2-(5-acetyloxy-2-hydroxyphenyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid

C16H19NO6S — CID 57088424

IUPAC3-acetyl-2-(5-acetyloxy-2-hydroxyphenyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1(c2cc(OC(C)=O)ccc2O)SCC(C(=O)O)N1C(C)=O
InChIInChI=1S/C16H19NO6S/c1-4-16(17(9(2)18)13(8-24-16)15(21)22)12-7-11(23-10(3)19)5-6-14(12)20/h5-7,13,20H,4,8H2,1-3H3,(H,21,22)
InChIKeyOWCKFUPHQSOVHG-UHFFFAOYSA-N
MW353.40 g/mol
LogP1.93
Rot. Bonds4

About 3-acetyl-2-(5-acetyloxy-2-hydroxyphenyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid

3-acetyl-2-(5-acetyloxy-2-hydroxyphenyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 57088424) has the molecular formula C16H19NO6S and a molecular weight of 353.40 g/mol. Its IUPAC name is 3-acetyl-2-(5-acetyloxy-2-hydroxyphenyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-2-(5-acetyloxy-2-hydroxyphenyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID57088424
Molecular FormulaC16H19NO6S
Molecular Weight353.40 g/mol
Exact Mass353.09
IUPAC Name3-acetyl-2-(5-acetyloxy-2-hydroxyphenyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1(c2cc(OC(C)=O)ccc2O)SCC(C(=O)O)N1C(C)=O
InChIInChI=1S/C16H19NO6S/c1-4-16(17(9(2)18)13(8-24-16)15(21)22)12-7-11(23-10(3)19)5-6-14(12)20/h5-7,13,20H,4,8H2,1-3H3,(H,21,22)
InChIKeyOWCKFUPHQSOVHG-UHFFFAOYSA-N
XLogP1.93
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(5-acetyloxy-2-hydroxyphenyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-acetyl-2-(5-acetyloxy-2-hydroxyphenyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid (CID 57088424) is 3-acetyl-2-(5-acetyloxy-2-hydroxyphenyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-acetyl-2-(5-acetyloxy-2-hydroxyphenyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-acetyl-2-(5-acetyloxy-2-hydroxyphenyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CCC1(c2cc(OC(C)=O)ccc2O)SCC(C(=O)O)N1C(C)=O.
What is the InChIKey of 3-acetyl-2-(5-acetyloxy-2-hydroxyphenyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is OWCKFUPHQSOVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6S/c1-4-16(17(9(2)18)13(8-24-16)15(21)22)12-7-11(23-10(3)19)5-6-14(12)20/h5-7,13,20H,4,8H2,1-3H3,(H,21,22).
What are the key properties of 3-acetyl-2-(5-acetyloxy-2-hydroxyphenyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
3-acetyl-2-(5-acetyloxy-2-hydroxyphenyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 353.40 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(5-acetyloxy-2-hydroxyphenyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 57088424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).