prop-2-enyl (4S)-4-acetylsulfanyl-2-imidazo[5,1-b][1,3]thiazol-5-ylpyrrolidine-1-carboxylate

C15H17N3O3S2 — CID 86756325

IUPACprop-2-enyl (4S)-4-acetylsulfanyl-2-imidazo[5,1-b][1,3]thiazol-5-ylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(C)=O)CC1c1ncc2sccn12
InChIInChI=1S/C15H17N3O3S2/c1-3-5-21-15(20)18-9-11(23-10(2)19)7-12(18)14-16-8-13-17(14)4-6-22-13/h3-4,6,8,11-12H,1,5,7,9H2,2H3/t11-,12?/m0/s1
InChIKeySKJVHPQWEVIQRH-PXYINDEMSA-N
MW351.45 g/mol
LogP3.11
Rot. Bonds4

About prop-2-enyl (4S)-4-acetylsulfanyl-2-imidazo[5,1-b][1,3]thiazol-5-ylpyrrolidine-1-carboxylate

prop-2-enyl (4S)-4-acetylsulfanyl-2-imidazo[5,1-b][1,3]thiazol-5-ylpyrrolidine-1-carboxylate (PubChem CID 86756325) has the molecular formula C15H17N3O3S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is prop-2-enyl (4S)-4-acetylsulfanyl-2-imidazo[5,1-b][1,3]thiazol-5-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4S)-4-acetylsulfanyl-2-imidazo[5,1-b][1,3]thiazol-5-ylpyrrolidine-1-carboxylate
PubChem CID86756325
Molecular FormulaC15H17N3O3S2
Molecular Weight351.45 g/mol
Exact Mass351.07
IUPAC Nameprop-2-enyl (4S)-4-acetylsulfanyl-2-imidazo[5,1-b][1,3]thiazol-5-ylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(C)=O)CC1c1ncc2sccn12
InChIInChI=1S/C15H17N3O3S2/c1-3-5-21-15(20)18-9-11(23-10(2)19)7-12(18)14-16-8-13-17(14)4-6-22-13/h3-4,6,8,11-12H,1,5,7,9H2,2H3/t11-,12?/m0/s1
InChIKeySKJVHPQWEVIQRH-PXYINDEMSA-N
XLogP3.11
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.11
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

2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate
CID 19906189
prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[imidazo[5,1-b][1,3]thiazol-5-ylmethyl(methyl)carbamoyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131722293
prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(2-prop-2-enoxy-4-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 56974068
prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(3-amino-2-methyl-3-methylsulfonylprop-1-enyl)pyrrolidine-1-carboxylate
CID 173348159
prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(3-prop-2-enoxy-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 57186787
prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-(imidazo[5,1-b][1,3]thiazol-7-ylmethyl)pyrrolidine-1-carboxylate
CID 86756324
prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[[5-(3-oxo-3-prop-2-enoxyprop-1-enyl)-2-prop-2-enoxyphenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 173291463
prop-2-enyl (2S,4S)-2-[2-(3-acetamidoprop-1-en-2-yloxycarbonylamino)ethyl]-4-acetylsulfanylpyrrolidine-1-carboxylate
CID 86749745
(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,3-thiazol-4-yl]pyrrolidine-1-carboxylate
CID 19884072
prop-2-enyl (2S,4S)-4-hydroxy-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate
CID 139994972
prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(imidazo[5,1-b][1,3]thiazol-3-ylmethyl)pyrrolidine-1-carboxylate
CID 20639566
prop-2-enyl (2S,4R)-2-[hydroxy(imidazo[5,1-b][1,3]thiazol-3-yl)methyl]-4-methylsulfonylpyrrolidine-1-carboxylate
CID 142637324

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S)-4-acetylsulfanyl-2-imidazo[5,1-b][1,3]thiazol-5-ylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (4S)-4-acetylsulfanyl-2-imidazo[5,1-b][1,3]thiazol-5-ylpyrrolidine-1-carboxylate (CID 86756325) is prop-2-enyl (4S)-4-acetylsulfanyl-2-imidazo[5,1-b][1,3]thiazol-5-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (4S)-4-acetylsulfanyl-2-imidazo[5,1-b][1,3]thiazol-5-ylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (4S)-4-acetylsulfanyl-2-imidazo[5,1-b][1,3]thiazol-5-ylpyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](SC(C)=O)CC1c1ncc2sccn12.
What is the InChIKey of prop-2-enyl (4S)-4-acetylsulfanyl-2-imidazo[5,1-b][1,3]thiazol-5-ylpyrrolidine-1-carboxylate?
The InChIKey is SKJVHPQWEVIQRH-PXYINDEMSA-N. The full InChI is InChI=1S/C15H17N3O3S2/c1-3-5-21-15(20)18-9-11(23-10(2)19)7-12(18)14-16-8-13-17(14)4-6-22-13/h3-4,6,8,11-12H,1,5,7,9H2,2H3/t11-,12?/m0/s1.
What are the key properties of prop-2-enyl (4S)-4-acetylsulfanyl-2-imidazo[5,1-b][1,3]thiazol-5-ylpyrrolidine-1-carboxylate?
prop-2-enyl (4S)-4-acetylsulfanyl-2-imidazo[5,1-b][1,3]thiazol-5-ylpyrrolidine-1-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4S)-4-acetylsulfanyl-2-imidazo[5,1-b][1,3]thiazol-5-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 86756325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).