3-acetyl-2-undecyl-1,3-thiazolidine-4-carboxylic acid

C17H31NO3S — CID 3734987

IUPAC3-acetyl-2-undecyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCCCCCCCCC1SCC(C(=O)O)N1C(C)=O
InChIInChI=1S/C17H31NO3S/c1-3-4-5-6-7-8-9-10-11-12-16-18(14(2)19)15(13-22-16)17(20)21/h15-16H,3-13H2,1-2H3,(H,20,21)
InChIKeyIMYXKVFFBLITRP-UHFFFAOYSA-N
MW329.51 g/mol
LogP4.28
Rot. Bonds11

About 3-acetyl-2-undecyl-1,3-thiazolidine-4-carboxylic acid

3-acetyl-2-undecyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 3734987) has the molecular formula C17H31NO3S and a molecular weight of 329.51 g/mol. Its IUPAC name is 3-acetyl-2-undecyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-2-undecyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID3734987
Molecular FormulaC17H31NO3S
Molecular Weight329.51 g/mol
Exact Mass329.20
IUPAC Name3-acetyl-2-undecyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCCCCCCCCC1SCC(C(=O)O)N1C(C)=O
InChIInChI=1S/C17H31NO3S/c1-3-4-5-6-7-8-9-10-11-12-16-18(14(2)19)15(13-22-16)17(20)21/h15-16H,3-13H2,1-2H3,(H,20,21)
InChIKeyIMYXKVFFBLITRP-UHFFFAOYSA-N
XLogP4.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-undecyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-acetyl-2-undecyl-1,3-thiazolidine-4-carboxylic acid (CID 3734987) is 3-acetyl-2-undecyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-acetyl-2-undecyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-acetyl-2-undecyl-1,3-thiazolidine-4-carboxylic acid is CCCCCCCCCCCC1SCC(C(=O)O)N1C(C)=O.
What is the InChIKey of 3-acetyl-2-undecyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is IMYXKVFFBLITRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3S/c1-3-4-5-6-7-8-9-10-11-12-16-18(14(2)19)15(13-22-16)17(20)21/h15-16H,3-13H2,1-2H3,(H,20,21).
What are the key properties of 3-acetyl-2-undecyl-1,3-thiazolidine-4-carboxylic acid?
3-acetyl-2-undecyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 329.51 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-undecyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 3734987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).