prop-2-enyl (2S,4R)-4-sulfanyl-2-[(E)-2-(1,2-thiazol-3-yl)ethenyl]pyrrolidine-1-carboxylate

C13H16N2O2S2 — CID 101231714

IUPACprop-2-enyl (2S,4R)-4-sulfanyl-2-[(E)-2-(1,2-thiazol-3-yl)ethenyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](S)C[C@H]1/C=C/c1ccsn1
InChIInChI=1S/C13H16N2O2S2/c1-2-6-17-13(16)15-9-12(18)8-11(15)4-3-10-5-7-19-14-10/h2-5,7,11-12,18H,1,6,8-9H2/b4-3+/t11-,12-/m1/s1
InChIKeyJZPTYQQYAGMTOE-BLDJZWNYSA-N
MW296.42 g/mol
LogP2.85
Rot. Bonds4

About prop-2-enyl (2S,4R)-4-sulfanyl-2-[(E)-2-(1,2-thiazol-3-yl)ethenyl]pyrrolidine-1-carboxylate

prop-2-enyl (2S,4R)-4-sulfanyl-2-[(E)-2-(1,2-thiazol-3-yl)ethenyl]pyrrolidine-1-carboxylate (PubChem CID 101231714) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is prop-2-enyl (2S,4R)-4-sulfanyl-2-[(E)-2-(1,2-thiazol-3-yl)ethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4R)-4-sulfanyl-2-[(E)-2-(1,2-thiazol-3-yl)ethenyl]pyrrolidine-1-carboxylate
PubChem CID101231714
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Nameprop-2-enyl (2S,4R)-4-sulfanyl-2-[(E)-2-(1,2-thiazol-3-yl)ethenyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](S)C[C@H]1/C=C/c1ccsn1
InChIInChI=1S/C13H16N2O2S2/c1-2-6-17-13(16)15-9-12(18)8-11(15)4-3-10-5-7-19-14-10/h2-5,7,11-12,18H,1,6,8-9H2/b4-3+/t11-,12-/m1/s1
InChIKeyJZPTYQQYAGMTOE-BLDJZWNYSA-N
XLogP2.85
TPSA42.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (2S,4S)-2-[3-(methylamino)-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 57100421
prop-2-enyl 2-[2-methyl-3-(prop-2-enoxycarbonylamino)prop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 85224532
prop-2-enyl 3-oxo-5-(1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl)pyrazolidine-1-carboxylate
CID 19918186
prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 59048576
prop-2-enyl (2S,4S)-2-[(morpholine-4-carbothioylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 11717182
dimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate
CID 59955290
prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(prop-2-enoxycarbonylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 135533247
prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(methylcarbamoylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 135442283
prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 57199298
prop-2-enyl (2R)-2-(4-sulfanyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 11021968
prop-2-enyl (2S,4S)-2-[4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 57289162
prop-2-enyl (2S,4S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10649820

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4R)-4-sulfanyl-2-[(E)-2-(1,2-thiazol-3-yl)ethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4R)-4-sulfanyl-2-[(E)-2-(1,2-thiazol-3-yl)ethenyl]pyrrolidine-1-carboxylate (CID 101231714) is prop-2-enyl (2S,4R)-4-sulfanyl-2-[(E)-2-(1,2-thiazol-3-yl)ethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4R)-4-sulfanyl-2-[(E)-2-(1,2-thiazol-3-yl)ethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4R)-4-sulfanyl-2-[(E)-2-(1,2-thiazol-3-yl)ethenyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@H](S)C[C@H]1/C=C/c1ccsn1.
What is the InChIKey of prop-2-enyl (2S,4R)-4-sulfanyl-2-[(E)-2-(1,2-thiazol-3-yl)ethenyl]pyrrolidine-1-carboxylate?
The InChIKey is JZPTYQQYAGMTOE-BLDJZWNYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-2-6-17-13(16)15-9-12(18)8-11(15)4-3-10-5-7-19-14-10/h2-5,7,11-12,18H,1,6,8-9H2/b4-3+/t11-,12-/m1/s1.
What are the key properties of prop-2-enyl (2S,4R)-4-sulfanyl-2-[(E)-2-(1,2-thiazol-3-yl)ethenyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2S,4R)-4-sulfanyl-2-[(E)-2-(1,2-thiazol-3-yl)ethenyl]pyrrolidine-1-carboxylate has a molecular weight of 296.42 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4R)-4-sulfanyl-2-[(E)-2-(1,2-thiazol-3-yl)ethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 101231714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).