3-pyridin-3-ylpropyl 3-oxaldehydoyl-1,3-thiazolidine-2-carboxylate

C14H16N2O4S — CID 89383430

IUPAC3-pyridin-3-ylpropyl 3-oxaldehydoyl-1,3-thiazolidine-2-carboxylate
SMILESO=CC(=O)N1CCSC1C(=O)OCCCc1cccnc1
InChIInChI=1S/C14H16N2O4S/c17-10-12(18)16-6-8-21-13(16)14(19)20-7-2-4-11-3-1-5-15-9-11/h1,3,5,9-10,13H,2,4,6-8H2
InChIKeyDGGUWYNTDRLJTO-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.66
Rot. Bonds6

About 3-pyridin-3-ylpropyl 3-oxaldehydoyl-1,3-thiazolidine-2-carboxylate

3-pyridin-3-ylpropyl 3-oxaldehydoyl-1,3-thiazolidine-2-carboxylate (PubChem CID 89383430) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl 3-oxaldehydoyl-1,3-thiazolidine-2-carboxylate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl 3-oxaldehydoyl-1,3-thiazolidine-2-carboxylate
PubChem CID89383430
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name3-pyridin-3-ylpropyl 3-oxaldehydoyl-1,3-thiazolidine-2-carboxylate
SMILESO=CC(=O)N1CCSC1C(=O)OCCCc1cccnc1
InChIInChI=1S/C14H16N2O4S/c17-10-12(18)16-6-8-21-13(16)14(19)20-7-2-4-11-3-1-5-15-9-11/h1,3,5,9-10,13H,2,4,6-8H2
InChIKeyDGGUWYNTDRLJTO-UHFFFAOYSA-N
XLogP0.66
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-1-[(2R)-2-methyl-1,3-thiazolidin-3-yl]pentane-1,2-dione;3-(3-hydroperoxypropyl)pyridine
CID 142008714
3-pyridin-3-ylpropyl hydrogen carbonate
CID 154111868
3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-thiophen-2-ylacetyl)azetidine-2-carboxylate
CID 70034862
3-pyridin-3-ylpropyl 2-cyclohexylacetate
CID 78842305
3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate
CID 163689088
carbonic acid;3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 67445521
3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-carboxylic acid
CID 172854728
ethane;3-pyridin-3-ylpropyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 142038699
3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
CID 11596623
3-pyridin-3-ylpropyl 1-(1,5-dimethylpyrazole-3-carbonyl)azetidine-2-carboxylate
CID 18612458
3-pyridin-3-ylpropyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 78772613
3-pyridin-3-ylpropyl 1-[(3-aminophenyl)methylsulfonyl]piperidine-2-carboxylate
CID 134138086

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl 3-oxaldehydoyl-1,3-thiazolidine-2-carboxylate?
The IUPAC name of 3-pyridin-3-ylpropyl 3-oxaldehydoyl-1,3-thiazolidine-2-carboxylate (CID 89383430) is 3-pyridin-3-ylpropyl 3-oxaldehydoyl-1,3-thiazolidine-2-carboxylate.
What is the SMILES notation for 3-pyridin-3-ylpropyl 3-oxaldehydoyl-1,3-thiazolidine-2-carboxylate?
The canonical SMILES for 3-pyridin-3-ylpropyl 3-oxaldehydoyl-1,3-thiazolidine-2-carboxylate is O=CC(=O)N1CCSC1C(=O)OCCCc1cccnc1.
What is the InChIKey of 3-pyridin-3-ylpropyl 3-oxaldehydoyl-1,3-thiazolidine-2-carboxylate?
The InChIKey is DGGUWYNTDRLJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c17-10-12(18)16-6-8-21-13(16)14(19)20-7-2-4-11-3-1-5-15-9-11/h1,3,5,9-10,13H,2,4,6-8H2.
What are the key properties of 3-pyridin-3-ylpropyl 3-oxaldehydoyl-1,3-thiazolidine-2-carboxylate?
3-pyridin-3-ylpropyl 3-oxaldehydoyl-1,3-thiazolidine-2-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 0.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl 3-oxaldehydoyl-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 89383430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).