octyl 2-oxo-1,3-thiazolidine-4-carboxylate

C12H21NO3S — CID 15184550

IUPACoctyl 2-oxo-1,3-thiazolidine-4-carboxylate
SMILESCCCCCCCCOC(=O)C1CSC(=O)N1
InChIInChI=1S/C12H21NO3S/c1-2-3-4-5-6-7-8-16-11(14)10-9-17-12(15)13-10/h10H,2-9H2,1H3,(H,13,15)
InChIKeyCJJAZMMADBEMKP-UHFFFAOYSA-N
MW259.37 g/mol
LogP2.72
Rot. Bonds8

About octyl 2-oxo-1,3-thiazolidine-4-carboxylate

octyl 2-oxo-1,3-thiazolidine-4-carboxylate (PubChem CID 15184550) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is octyl 2-oxo-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameoctyl 2-oxo-1,3-thiazolidine-4-carboxylate
PubChem CID15184550
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Nameoctyl 2-oxo-1,3-thiazolidine-4-carboxylate
SMILESCCCCCCCCOC(=O)C1CSC(=O)N1
InChIInChI=1S/C12H21NO3S/c1-2-3-4-5-6-7-8-16-11(14)10-9-17-12(15)13-10/h10H,2-9H2,1H3,(H,13,15)
InChIKeyCJJAZMMADBEMKP-UHFFFAOYSA-N
XLogP2.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl 5-oxothiomorpholine-3-carboxylate
CID 13245540
docosyl (2S)-4-oxoazetidine-2-carboxylate
CID 100921678
butyl 2-sulfanylidene-1,3-thiazolidine-4-carboxylate
CID 22414319
tridecyl 5-oxopyrrolidine-2-carboxylate
CID 21282539
nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 160824087
decyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22839298
undecyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840771
heptyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840773
octyl 5-oxopyrrolidine-2-carboxylate
CID 3861700
butyl 4-oxoazetidine-2-carboxylate
CID 70500424
heptyl pyrrolidine-2-carboxylate
CID 14777077
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073

Frequently Asked Questions

What is the IUPAC name of octyl 2-oxo-1,3-thiazolidine-4-carboxylate?
The IUPAC name of octyl 2-oxo-1,3-thiazolidine-4-carboxylate (CID 15184550) is octyl 2-oxo-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for octyl 2-oxo-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for octyl 2-oxo-1,3-thiazolidine-4-carboxylate is CCCCCCCCOC(=O)C1CSC(=O)N1.
What is the InChIKey of octyl 2-oxo-1,3-thiazolidine-4-carboxylate?
The InChIKey is CJJAZMMADBEMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-2-3-4-5-6-7-8-16-11(14)10-9-17-12(15)13-10/h10H,2-9H2,1H3,(H,13,15).
What are the key properties of octyl 2-oxo-1,3-thiazolidine-4-carboxylate?
octyl 2-oxo-1,3-thiazolidine-4-carboxylate has a molecular weight of 259.37 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-oxo-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 15184550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).