2-bromo-7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazole;[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]propanoyl] 4-(diethylamino)benzoate;prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C115H136BrN9O16P2S2Si2 — CID 158280124

About 2-bromo-7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazole;[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]propanoyl] 4-(diethylamino)benzoate;prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

2-bromo-7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazole;[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]propanoyl] 4-(diethylamino)benzoate;prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 158280124) has the molecular formula C115H136BrN9O16P2S2Si2 and a molecular weight of 2162.56 g/mol. Its IUPAC name is 2-bromo-7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazole;[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]propanoyl] 4-(diethylamino)benzoate;prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

• Compound Name: 2-bromo-7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazole;[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]propanoyl] 4-(diethylamino)benzoate;prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• PubChem CID: 158280124
• Molecular Formula: C115H136BrN9O16P2S2Si2
• Molecular Weight: 2162.56 g/mol
• Exact Mass: 2159.77
• IUPAC Name: 2-bromo-7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazole;[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]propanoyl] 4-(diethylamino)benzoate;prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• SMILES: C=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](C)C(=O)OC(=O)c1ccc(N(CC)CC)cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.C=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](C)C(=O)c1cn2cnc(C(OCC)(OCC)c3cccnc3)c2s1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.CCOC(OCC)(c1cccnc1)c1ncn2cc(Br)sc12
• InChI: InChI=1S/C52H61N4O7PSSi.C48H59N2O7PSi.C15H16BrN3O2S/c1-11-32-60-50(59)48(64(39-25-17-14-18-26-39,40-27-19-15-20-28-40)41-29-21-16-22-30-41)56-44(43(47(56)58)37(5)63-66(9,10)51(6,7)8)36(4)45(57)42-34-55-35-54-46(49(55)65-42)52(61-12-2,62-13-3)38-24-23-31-53-33-38;1-11-33-55-47(54)44(58(38-23-17-14-18-24-38,39-25-19-15-20-26-39)40-27-21-16-22-28-40)50-42(41(43(50)51)35(5)57-59(9,10)48(6,7)8)34(4)45(52)56-46(53)36-29-31-37(32-30-36)49(12-2)13-3;1-3-20-15(21-4-2,11-6-5-7-17-8-11)13-14-19(10-18-13)9-12(16)22-14/h11,14-31,33-37,43-44H,1,12-13,32H2,2-10H3;11,14-32,34-35,41-42H,1,12-13,33H2,2-10H3;5-10H,3-4H2,1-2H3/t36-,37-,43-,44-;34-,35-,41-,42-;/m11./s1
• InChIKey: GKCLPOFHFUKTDN-PLOSNUBRSA-N
• XLogP: 20.74
• TPSA: 272.66 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 41
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2162.56
LogP ≤ 5	20.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazole;[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]propanoyl] 4-(diethylamino)benzoate;prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The IUPAC name of 2-bromo-7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazole;[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]propanoyl] 4-(diethylamino)benzoate;prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 158280124) is 2-bromo-7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazole;[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]propanoyl] 4-(diethylamino)benzoate;prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

What is the SMILES notation for 2-bromo-7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazole;[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]propanoyl] 4-(diethylamino)benzoate;prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The canonical SMILES for 2-bromo-7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazole;[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]propanoyl] 4-(diethylamino)benzoate;prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is C=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](C)C(=O)OC(=O)c1ccc(N(CC)CC)cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.C=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](C)C(=O)c1cn2cnc(C(OCC)(OCC)c3cccnc3)c2s1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.CCOC(OCC)(c1cccnc1)c1ncn2cc(Br)sc12.

What is the InChIKey of 2-bromo-7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazole;[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]propanoyl] 4-(diethylamino)benzoate;prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The InChIKey is GKCLPOFHFUKTDN-PLOSNUBRSA-N. The full InChI is InChI=1S/C52H61N4O7PSSi.C48H59N2O7PSi.C15H16BrN3O2S/c1-11-32-60-50(59)48(64(39-25-17-14-18-26-39,40-27-19-15-20-28-40)41-29-21-16-22-30-41)56-44(43(47(56)58)37(5)63-66(9,10)51(6,7)8)36(4)45(57)42-34-55-35-54-46(49(55)65-42)52(61-12-2,62-13-3)38-24-23-31-53-33-38;1-11-33-55-47(54)44(58(38-23-17-14-18-24-38,39-25-19-15-20-26-39)40-27-21-16-22-28-40)50-42(41(43(50)51)35(5)57-59(9,10)48(6,7)8)34(4)45(52)56-46(53)36-29-31-37(32-30-36)49(12-2)13-3;1-3-20-15(21-4-2,11-6-5-7-17-8-11)13-14-19(10-18-13)9-12(16)22-14/h11,14-31,33-37,43-44H,1,12-13,32H2,2-10H3;11,14-32,34-35,41-42H,1,12-13,33H2,2-10H3;5-10H,3-4H2,1-2H3/t36-,37-,43-,44-;34-,35-,41-,42-;/m11./s1.

What are the key properties of 2-bromo-7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazole;[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]propanoyl] 4-(diethylamino)benzoate;prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

2-bromo-7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazole;[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]propanoyl] 4-(diethylamino)benzoate;prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 2162.56 g/mol, XLogP of 20.74, 41 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazole;[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]propanoyl] 4-(diethylamino)benzoate;prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-[diethoxy(pyridin-3-yl)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 158280124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).