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

C22H33N3O4S2Si — CID 20639565

About 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

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 (PubChem CID 20639565) has the molecular formula C22H33N3O4S2Si and a molecular weight of 495.74 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 20639565
• Molecular Formula: C22H33N3O4S2Si
• Molecular Weight: 495.74 g/mol
• Exact Mass: 495.17
• IUPAC Name: 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
• SMILES: C=CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C(OC(C)=S)c1csc2cncn12
• InChI: InChI=1S/C22H33N3O4S2Si/c1-8-9-27-21(26)24-12-16(29-32(6,7)22(3,4)5)10-17(24)20(28-15(2)30)18-13-31-19-11-23-14-25(18)19/h8,11,13-14,16-17,20H,1,9-10,12H2,2-7H3/t16-,17-,20?/m1/s1
• InChIKey: NIQIQKABQOUKND-LGJCEAAXSA-N
• XLogP: 5.59
• TPSA: 65.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.74
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C(OC(C)=S)c1csc2cncn12.

What is the InChIKey of 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?

The InChIKey is NIQIQKABQOUKND-LGJCEAAXSA-N. The full InChI is InChI=1S/C22H33N3O4S2Si/c1-8-9-27-21(26)24-12-16(29-32(6,7)22(3,4)5)10-17(24)20(28-15(2)30)18-13-31-19-11-23-14-25(18)19/h8,11,13-14,16-17,20H,1,9-10,12H2,2-7H3/t16-,17-,20?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 495.74 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 20639565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).