prop-2-enyl (2S,4R)-2-[hydroxy(imidazo[5,1-b][1,3]thiazol-3-yl)methyl]-4-methylsulfonylpyrrolidine-1-carboxylate

C15H19N3O5S2 — CID 142637324

IUPACprop-2-enyl (2S,4R)-2-[hydroxy(imidazo[5,1-b][1,3]thiazol-3-yl)methyl]-4-methylsulfonylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](S(C)(=O)=O)C[C@H]1C(O)c1csc2cncn12
InChIInChI=1S/C15H19N3O5S2/c1-3-4-23-15(20)17-7-10(25(2,21)22)5-11(17)14(19)12-8-24-13-6-16-9-18(12)13/h3,6,8-11,14,19H,1,4-5,7H2,2H3/t10-,11+,14?/m1/s1
InChIKeyIJSHVKZGSWSNBY-ZAZPPBBNSA-N
MW385.47 g/mol
LogP1.24
Rot. Bonds5

About prop-2-enyl (2S,4R)-2-[hydroxy(imidazo[5,1-b][1,3]thiazol-3-yl)methyl]-4-methylsulfonylpyrrolidine-1-carboxylate

prop-2-enyl (2S,4R)-2-[hydroxy(imidazo[5,1-b][1,3]thiazol-3-yl)methyl]-4-methylsulfonylpyrrolidine-1-carboxylate (PubChem CID 142637324) has the molecular formula C15H19N3O5S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is prop-2-enyl (2S,4R)-2-[hydroxy(imidazo[5,1-b][1,3]thiazol-3-yl)methyl]-4-methylsulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4R)-2-[hydroxy(imidazo[5,1-b][1,3]thiazol-3-yl)methyl]-4-methylsulfonylpyrrolidine-1-carboxylate
PubChem CID142637324
Molecular FormulaC15H19N3O5S2
Molecular Weight385.47 g/mol
Exact Mass385.08
IUPAC Nameprop-2-enyl (2S,4R)-2-[hydroxy(imidazo[5,1-b][1,3]thiazol-3-yl)methyl]-4-methylsulfonylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](S(C)(=O)=O)C[C@H]1C(O)c1csc2cncn12
InChIInChI=1S/C15H19N3O5S2/c1-3-4-23-15(20)17-7-10(25(2,21)22)5-11(17)14(19)12-8-24-13-6-16-9-18(12)13/h3,6,8-11,14,19H,1,4-5,7H2,2H3/t10-,11+,14?/m1/s1
InChIKeyIJSHVKZGSWSNBY-ZAZPPBBNSA-N
XLogP1.24
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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 (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 (2S,4S)-4-benzoylsulfanyl-2-[(S)-hydroxy(pyridin-4-yl)methyl]pyrrolidine-1-carboxylate
CID 10992999
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
prop-2-enyl (4S)-4-acetylsulfanyl-2-imidazo[5,1-b][1,3]thiazol-5-ylpyrrolidine-1-carboxylate
CID 86756325
prop-2-enyl (2R,4R)-4-hydroxy-2-[(2S)-2-imidazol-1-ylpropyl]pyrrolidine-1-carboxylate
CID 56980657
prop-2-enyl N-[2-(aminomethyl)imidazo[5,1-b][1,3]thiazol-3-yl]sulfonyl-N-methylcarbamate
CID 70109437
prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1H-pyrazol-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate
CID 67752257
prop-2-enyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18639172
prop-2-enyl 2-acetylsulfanyl-5-[(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate
CID 140992281
2-imidazo[5,1-b][1,3]thiazol-3-ylacetic acid
CID 82407890

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4R)-2-[hydroxy(imidazo[5,1-b][1,3]thiazol-3-yl)methyl]-4-methylsulfonylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4R)-2-[hydroxy(imidazo[5,1-b][1,3]thiazol-3-yl)methyl]-4-methylsulfonylpyrrolidine-1-carboxylate (CID 142637324) is prop-2-enyl (2S,4R)-2-[hydroxy(imidazo[5,1-b][1,3]thiazol-3-yl)methyl]-4-methylsulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4R)-2-[hydroxy(imidazo[5,1-b][1,3]thiazol-3-yl)methyl]-4-methylsulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4R)-2-[hydroxy(imidazo[5,1-b][1,3]thiazol-3-yl)methyl]-4-methylsulfonylpyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@H](S(C)(=O)=O)C[C@H]1C(O)c1csc2cncn12.
What is the InChIKey of prop-2-enyl (2S,4R)-2-[hydroxy(imidazo[5,1-b][1,3]thiazol-3-yl)methyl]-4-methylsulfonylpyrrolidine-1-carboxylate?
The InChIKey is IJSHVKZGSWSNBY-ZAZPPBBNSA-N. The full InChI is InChI=1S/C15H19N3O5S2/c1-3-4-23-15(20)17-7-10(25(2,21)22)5-11(17)14(19)12-8-24-13-6-16-9-18(12)13/h3,6,8-11,14,19H,1,4-5,7H2,2H3/t10-,11+,14?/m1/s1.
What are the key properties of prop-2-enyl (2S,4R)-2-[hydroxy(imidazo[5,1-b][1,3]thiazol-3-yl)methyl]-4-methylsulfonylpyrrolidine-1-carboxylate?
prop-2-enyl (2S,4R)-2-[hydroxy(imidazo[5,1-b][1,3]thiazol-3-yl)methyl]-4-methylsulfonylpyrrolidine-1-carboxylate has a molecular weight of 385.47 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4R)-2-[hydroxy(imidazo[5,1-b][1,3]thiazol-3-yl)methyl]-4-methylsulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 142637324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).