prop-2-enyl 2-acetylsulfanyl-5-[(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate

C17H21N3O3S2 — CID 140992281

IUPACprop-2-enyl 2-acetylsulfanyl-5-[(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C(Cc2sc3cncn3c2C)CCC1SC(C)=O
InChIInChI=1S/C17H21N3O3S2/c1-4-7-23-17(22)20-13(5-6-15(20)24-12(3)21)8-14-11(2)19-10-18-9-16(19)25-14/h4,9-10,13,15H,1,5-8H2,2-3H3
InChIKeyNMZLFWCVLWTJBC-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.64
Rot. Bonds5

About prop-2-enyl 2-acetylsulfanyl-5-[(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate

prop-2-enyl 2-acetylsulfanyl-5-[(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 140992281) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is prop-2-enyl 2-acetylsulfanyl-5-[(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-acetylsulfanyl-5-[(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID140992281
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Nameprop-2-enyl 2-acetylsulfanyl-5-[(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C(Cc2sc3cncn3c2C)CCC1SC(C)=O
InChIInChI=1S/C17H21N3O3S2/c1-4-7-23-17(22)20-13(5-6-15(20)24-12(3)21)8-14-11(2)19-10-18-9-16(19)25-14/h4,9-10,13,15H,1,5-8H2,2-3H3
InChIKeyNMZLFWCVLWTJBC-UHFFFAOYSA-N
XLogP3.64
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.64
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 (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate
CID 20639573
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 N-[2-(aminomethyl)imidazo[5,1-b][1,3]thiazol-3-yl]sulfonyl-N-methylcarbamate
CID 70109437
prop-2-enyl (3R,5S)-3-tert-butyl-2-dimethylsilyloxy-5-[hydroxy(imidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate
CID 173280935
2-cyclopentyl-1-(2-methylimidazo[5,1-b][1,3]thiazol-3-yl)ethanol
CID 150328803
prop-2-enyl (4S)-4-acetylsulfanyl-2-imidazo[5,1-b][1,3]thiazol-5-ylpyrrolidine-1-carboxylate
CID 86756325
(1S)-2-cyclohexyl-1-(2-methylimidazo[5,1-b][1,3]thiazol-3-yl)ethanol
CID 137499623
prop-2-enyl (2S,4R)-2-[hydroxy(imidazo[5,1-b][1,3]thiazol-3-yl)methyl]-4-methylsulfonylpyrrolidine-1-carboxylate
CID 142637324
prop-2-enyl (3R,5S)-3-tert-butyl-2-dimethylsilyloxy-5-[hydroxy-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate
CID 173280933
(1S)-2-cyclohexyl-1-(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)ethanol
CID 137499587
prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[ethanethioyloxy(imidazo[5,1-b][1,3]thiazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 20639565
prop-2-enyl 4-iodopiperidine-1-carboxylate
CID 130407658

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-acetylsulfanyl-5-[(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl 2-acetylsulfanyl-5-[(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate (CID 140992281) is prop-2-enyl 2-acetylsulfanyl-5-[(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2-acetylsulfanyl-5-[(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 2-acetylsulfanyl-5-[(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1C(Cc2sc3cncn3c2C)CCC1SC(C)=O.
What is the InChIKey of prop-2-enyl 2-acetylsulfanyl-5-[(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is NMZLFWCVLWTJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-4-7-23-17(22)20-13(5-6-15(20)24-12(3)21)8-14-11(2)19-10-18-9-16(19)25-14/h4,9-10,13,15H,1,5-8H2,2-3H3.
What are the key properties of prop-2-enyl 2-acetylsulfanyl-5-[(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate?
prop-2-enyl 2-acetylsulfanyl-5-[(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 379.51 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-acetylsulfanyl-5-[(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140992281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).