ethyl 5-prop-2-enyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C12H19NO2S — CID 3834162

IUPACethyl 5-prop-2-enyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESC=CCC1CCC2SCC(C(=O)OCC)N12
InChIInChI=1S/C12H19NO2S/c1-3-5-9-6-7-11-13(9)10(8-16-11)12(14)15-4-2/h3,9-11H,1,4-8H2,2H3
InChIKeyWAROYKCQVCSBIZ-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.03
Rot. Bonds4

About ethyl 5-prop-2-enyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

ethyl 5-prop-2-enyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 3834162) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is ethyl 5-prop-2-enyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-prop-2-enyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID3834162
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Nameethyl 5-prop-2-enyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESC=CCC1CCC2SCC(C(=O)OCC)N12
InChIInChI=1S/C12H19NO2S/c1-3-5-9-6-7-11-13(9)10(8-16-11)12(14)15-4-2/h3,9-11H,1,4-8H2,2H3
InChIKeyWAROYKCQVCSBIZ-UHFFFAOYSA-N
XLogP2.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R,5R,7aS)-5-(2-methylprop-2-enyl)-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 40641504
1-O-tert-butyl 2-O-ethyl 5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 66750521
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 59828299
ethyl 6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 54552301
diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate
CID 13279466
ethyl 3-ethyl-2-methyl-4-prop-2-enylcyclohex-2-ene-1-carboxylate
CID 177491564
ethyl thiirane-2-carboxylate
CID 12518686
ethyl (2R)-1-prop-2-enoylpiperidine-2-carboxylate
CID 121255112
ethyl 1-(2-bromoprop-2-enyl)piperidine-2-carboxylate
CID 78968925
ethyl 4-acetylthiomorpholine-3-carboxylate
CID 60718017
ethyl 2-(4-prop-2-enylcyclohexyl)acetate
CID 89472943
ethyl 2,2-dimethyl-3-prop-2-enylcyclopropane-1-carboxylate
CID 588084

Frequently Asked Questions

What is the IUPAC name of ethyl 5-prop-2-enyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of ethyl 5-prop-2-enyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 3834162) is ethyl 5-prop-2-enyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-prop-2-enyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for ethyl 5-prop-2-enyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is C=CCC1CCC2SCC(C(=O)OCC)N12.
What is the InChIKey of ethyl 5-prop-2-enyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is WAROYKCQVCSBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-3-5-9-6-7-11-13(9)10(8-16-11)12(14)15-4-2/h3,9-11H,1,4-8H2,2H3.
What are the key properties of ethyl 5-prop-2-enyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
ethyl 5-prop-2-enyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 241.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-prop-2-enyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 3834162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).