[(2S)-2-(7-bromo-5-methyl-2-oxo-3H-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[7-bromo-5-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3H-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-yloxy-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate

C143H188Br2N8O25S5Si2 — CID 161461529

IUPAC[(2S)-2-(7-bromo-5-methyl-2-oxo-3H-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[7-bromo-5-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3H-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-yloxy-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
SMILESCc1cc2[nH]c(=O)sc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2[nH]c(=O)sc2c(Br)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2c(sc(=O)n2COCC[Si](C)(C)C)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2c(sc(=O)n2COCC[Si](C)(C)C)c(Br)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2nc(OC(C)C)sc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C
InChIInChI=1S/C36H48N2O6SSi.C33H40N2O5S.C30H34N2O5S.C25H40BrNO5SSi.C19H26BrNO4S/c1-22-19-25-32(45-34(40)38(25)21-41-17-18-46(8,9)10)30(24-11-12-26-29-23(14-16-42-26)13-15-37-31(24)29)28(22)27(44-36(5,6)7)20-43-33(39)35(2,3)4;1-18(2)39-31-35-22-16-19(3)25(24(40-33(7,8)9)17-38-30(36)32(4,5)6)27(29(22)41-31)21-10-11-23-26-20(13-15-37-23)12-14-34-28(21)26;1-16-14-19-26(38-28(34)32-19)24(18-8-9-20-23-17(11-13-35-20)10-12-31-25(18)23)22(16)21(37-30(5,6)7)15-36-27(33)29(2,3)4;1-16-13-17-21(33-23(29)27(17)15-30-11-12-34(8,9)10)20(26)19(16)18(32-25(5,6)7)14-31-22(28)24(2,3)4;1-10-8-11-15(26-17(23)21-11)14(20)13(10)12(25-19(5,6)7)9-24-16(22)18(2,3)4/h11-13,15,19,27H,14,16-18,20-21H2,1-10H3;10-12,14,16,18,24H,13,15,17H2,1-9H3;8-10,12,14,21H,11,13,15H2,1-7H3,(H,32,34);13,18H,11-12,14-15H2,1-10H3;8,12H,9H2,1-7H3,(H,21,23)/t27-;24-;21-;18-;12-/m11111/s1
InChIKeyWBWOTZWCMOEDBN-PPTSIDJGSA-N
MW2795.42 g/mol
LogP34.76
Rot. Bonds35

About [(2S)-2-(7-bromo-5-methyl-2-oxo-3H-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[7-bromo-5-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3H-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-yloxy-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate

[(2S)-2-(7-bromo-5-methyl-2-oxo-3H-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[7-bromo-5-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3H-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-yloxy-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate (PubChem CID 161461529) has the molecular formula C143H188Br2N8O25S5Si2 and a molecular weight of 2795.42 g/mol. Its IUPAC name is [(2S)-2-(7-bromo-5-methyl-2-oxo-3H-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[7-bromo-5-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3H-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-yloxy-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-2-(7-bromo-5-methyl-2-oxo-3H-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[7-bromo-5-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3H-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-yloxy-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
PubChem CID161461529
Molecular FormulaC143H188Br2N8O25S5Si2
Molecular Weight2795.42 g/mol
Exact Mass2791.02
IUPAC Name[(2S)-2-(7-bromo-5-methyl-2-oxo-3H-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[7-bromo-5-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3H-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-yloxy-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
SMILESCc1cc2[nH]c(=O)sc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2[nH]c(=O)sc2c(Br)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2c(sc(=O)n2COCC[Si](C)(C)C)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2c(sc(=O)n2COCC[Si](C)(C)C)c(Br)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2nc(OC(C)C)sc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C
InChIInChI=1S/C36H48N2O6SSi.C33H40N2O5S.C30H34N2O5S.C25H40BrNO5SSi.C19H26BrNO4S/c1-22-19-25-32(45-34(40)38(25)21-41-17-18-46(8,9)10)30(24-11-12-26-29-23(14-16-42-26)13-15-37-31(24)29)28(22)27(44-36(5,6)7)20-43-33(39)35(2,3)4;1-18(2)39-31-35-22-16-19(3)25(24(40-33(7,8)9)17-38-30(36)32(4,5)6)27(29(22)41-31)21-10-11-23-26-20(13-15-37-23)12-14-34-28(21)26;1-16-14-19-26(38-28(34)32-19)24(18-8-9-20-23-17(11-13-35-20)10-12-31-25(18)23)22(16)21(37-30(5,6)7)15-36-27(33)29(2,3)4;1-16-13-17-21(33-23(29)27(17)15-30-11-12-34(8,9)10)20(26)19(16)18(32-25(5,6)7)14-31-22(28)24(2,3)4;1-10-8-11-15(26-17(23)21-11)14(20)13(10)12(25-19(5,6)7)9-24-16(22)18(2,3)4/h11-13,15,19,27H,14,16-18,20-21H2,1-10H3;10-12,14,16,18,24H,13,15,17H2,1-9H3;8-10,12,14,21H,11,13,15H2,1-7H3,(H,32,34);13,18H,11-12,14-15H2,1-10H3;8,12H,9H2,1-7H3,(H,21,23)/t27-;24-;21-;18-;12-/m11111/s1
InChIKeyWBWOTZWCMOEDBN-PPTSIDJGSA-N
XLogP34.76
TPSA394.31 Ų
H-Bond Donors2
H-Bond Acceptors36
Rotatable Bonds35
Heavy Atoms185
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002795.42
LogP ≤ 534.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2S)-2-(7-bromo-5-methyl-2-oxo-3H-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[7-bromo-5-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3H-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-yloxy-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(7-bromo-5-methyl-2-oxo-3H-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[7-bromo-5-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3H-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-yloxy-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-2-(7-bromo-5-methyl-2-oxo-3H-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[7-bromo-5-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3H-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-yloxy-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate (CID 161461529) is [(2S)-2-(7-bromo-5-methyl-2-oxo-3H-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[7-bromo-5-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3H-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-yloxy-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-2-(7-bromo-5-methyl-2-oxo-3H-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[7-bromo-5-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3H-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-yloxy-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-2-(7-bromo-5-methyl-2-oxo-3H-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[7-bromo-5-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3H-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-yloxy-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate is Cc1cc2[nH]c(=O)sc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2[nH]c(=O)sc2c(Br)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2c(sc(=O)n2COCC[Si](C)(C)C)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2c(sc(=O)n2COCC[Si](C)(C)C)c(Br)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2nc(OC(C)C)sc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.
What is the InChIKey of [(2S)-2-(7-bromo-5-methyl-2-oxo-3H-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[7-bromo-5-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3H-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-yloxy-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The InChIKey is WBWOTZWCMOEDBN-PPTSIDJGSA-N. The full InChI is InChI=1S/C36H48N2O6SSi.C33H40N2O5S.C30H34N2O5S.C25H40BrNO5SSi.C19H26BrNO4S/c1-22-19-25-32(45-34(40)38(25)21-41-17-18-46(8,9)10)30(24-11-12-26-29-23(14-16-42-26)13-15-37-31(24)29)28(22)27(44-36(5,6)7)20-43-33(39)35(2,3)4;1-18(2)39-31-35-22-16-19(3)25(24(40-33(7,8)9)17-38-30(36)32(4,5)6)27(29(22)41-31)21-10-11-23-26-20(13-15-37-23)12-14-34-28(21)26;1-16-14-19-26(38-28(34)32-19)24(18-8-9-20-23-17(11-13-35-20)10-12-31-25(18)23)22(16)21(37-30(5,6)7)15-36-27(33)29(2,3)4;1-16-13-17-21(33-23(29)27(17)15-30-11-12-34(8,9)10)20(26)19(16)18(32-25(5,6)7)14-31-22(28)24(2,3)4;1-10-8-11-15(26-17(23)21-11)14(20)13(10)12(25-19(5,6)7)9-24-16(22)18(2,3)4/h11-13,15,19,27H,14,16-18,20-21H2,1-10H3;10-12,14,16,18,24H,13,15,17H2,1-9H3;8-10,12,14,21H,11,13,15H2,1-7H3,(H,32,34);13,18H,11-12,14-15H2,1-10H3;8,12H,9H2,1-7H3,(H,21,23)/t27-;24-;21-;18-;12-/m11111/s1.
What are the key properties of [(2S)-2-(7-bromo-5-methyl-2-oxo-3H-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[7-bromo-5-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3H-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-yloxy-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
[(2S)-2-(7-bromo-5-methyl-2-oxo-3H-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[7-bromo-5-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3H-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-yloxy-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate has a molecular weight of 2795.42 g/mol, XLogP of 34.76, 35 rotatable bonds, 2 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(7-bromo-5-methyl-2-oxo-3H-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[7-bromo-5-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3H-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-yloxy-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 161461529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).