prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-(imidazo[5,1-b][1,3]thiazol-7-ylmethyl)pyrrolidine-1-carboxylate

C21H21N3O3S2 — CID 86756324

IUPACprop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-(imidazo[5,1-b][1,3]thiazol-7-ylmethyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(=O)c2ccccc2)C[C@H]1Cc1ncn2ccsc12
InChIInChI=1S/C21H21N3O3S2/c1-2-9-27-21(26)24-13-17(29-20(25)15-6-4-3-5-7-15)11-16(24)12-18-19-23(14-22-18)8-10-28-19/h2-8,10,14,16-17H,1,9,11-13H2/t16-,17-/m0/s1
InChIKeyVREBEYNYPJMDSK-IRXDYDNUSA-N
MW427.55 g/mol
LogP4.28
Rot. Bonds6

About prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-(imidazo[5,1-b][1,3]thiazol-7-ylmethyl)pyrrolidine-1-carboxylate

prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-(imidazo[5,1-b][1,3]thiazol-7-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 86756324) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-(imidazo[5,1-b][1,3]thiazol-7-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-(imidazo[5,1-b][1,3]thiazol-7-ylmethyl)pyrrolidine-1-carboxylate
PubChem CID86756324
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Nameprop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-(imidazo[5,1-b][1,3]thiazol-7-ylmethyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(=O)c2ccccc2)C[C@H]1Cc1ncn2ccsc12
InChIInChI=1S/C21H21N3O3S2/c1-2-9-27-21(26)24-13-17(29-20(25)15-6-4-3-5-7-15)11-16(24)12-18-19-23(14-22-18)8-10-28-19/h2-8,10,14,16-17H,1,9,11-13H2/t16-,17-/m0/s1
InChIKeyVREBEYNYPJMDSK-IRXDYDNUSA-N
XLogP4.28
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(2-carbamoylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate
CID 57258433
prop-2-enyl (2S,4S)-4-benzoylsulfanyl-2-[(S)-hydroxy(pyridin-4-yl)methyl]pyrrolidine-1-carboxylate
CID 10992999
prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(4-carbamoyl-2-methylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate
CID 57246556
prop-2-enyl (2R,4S)-2-(2-amino-2-sulfanylideneethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 86750461
prop-2-enyl 4-[(2S,4S)-4-benzoylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 139709267
prop-2-enyl (4S)-4-acetylsulfanyl-2-imidazo[5,1-b][1,3]thiazol-5-ylpyrrolidine-1-carboxylate
CID 86756325
prop-2-enyl (2R,4S)-2-[3-hydroxy-2-(prop-2-enoxycarbonylamino)propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 57237021
prop-2-enyl (2S,4S)-2-[(pyrrolidine-1-carbothioylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 11592252
prop-2-enyl (2S,4S)-2-[(2Z)-2-(dimethylcarbamoylamino)oxyiminoethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 142665849
prop-2-enyl 2-[(2-carbamoyl-4-pyridinyl)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 67752206
prop-2-enyl (2S,4S)-2-(2-bromoacetyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 56600463
methyl 4-benzoylsulfanyl-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate
CID 123354705

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-(imidazo[5,1-b][1,3]thiazol-7-ylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-(imidazo[5,1-b][1,3]thiazol-7-ylmethyl)pyrrolidine-1-carboxylate (CID 86756324) is prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-(imidazo[5,1-b][1,3]thiazol-7-ylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-(imidazo[5,1-b][1,3]thiazol-7-ylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-(imidazo[5,1-b][1,3]thiazol-7-ylmethyl)pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](SC(=O)c2ccccc2)C[C@H]1Cc1ncn2ccsc12.
What is the InChIKey of prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-(imidazo[5,1-b][1,3]thiazol-7-ylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is VREBEYNYPJMDSK-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-2-9-27-21(26)24-13-17(29-20(25)15-6-4-3-5-7-15)11-16(24)12-18-19-23(14-22-18)8-10-28-19/h2-8,10,14,16-17H,1,9,11-13H2/t16-,17-/m0/s1.
What are the key properties of prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-(imidazo[5,1-b][1,3]thiazol-7-ylmethyl)pyrrolidine-1-carboxylate?
prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-(imidazo[5,1-b][1,3]thiazol-7-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-(imidazo[5,1-b][1,3]thiazol-7-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86756324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).