7-bromo-2-cyclopropyl-6-ethenyl-5-methyl-1,3-benzothiazole;7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-ol;(7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate;[(2S)-2-[7-(4-bromophenyl)-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis([(2S)-2-[2-cyclopropyl-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate);2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid

C141H151BBr4F3N9O18S7 — CID 159260631

About 7-bromo-2-cyclopropyl-6-ethenyl-5-methyl-1,3-benzothiazole;7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-ol;(7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate;[(2S)-2-[7-(4-bromophenyl)-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis([(2S)-2-[2-cyclopropyl-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate);2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid

7-bromo-2-cyclopropyl-6-ethenyl-5-methyl-1,3-benzothiazole;7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-ol;(7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate;[(2S)-2-[7-(4-bromophenyl)-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis([(2S)-2-[2-cyclopropyl-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate);2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid (PubChem CID 159260631) has the molecular formula C141H151BBr4F3N9O18S7 and a molecular weight of 2871.69 g/mol. Its IUPAC name is 7-bromo-2-cyclopropyl-6-ethenyl-5-methyl-1,3-benzothiazole;7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-ol;(7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate;[(2S)-2-[7-(4-bromophenyl)-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis([(2S)-2-[2-cyclopropyl-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate);2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid.

Molecular Properties

• Compound Name: 7-bromo-2-cyclopropyl-6-ethenyl-5-methyl-1,3-benzothiazole;7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-ol;(7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate;[(2S)-2-[7-(4-bromophenyl)-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis([(2S)-2-[2-cyclopropyl-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate);2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid
• PubChem CID: 159260631
• Molecular Formula: C141H151BBr4F3N9O18S7
• Molecular Weight: 2871.69 g/mol
• Exact Mass: 2865.60
• IUPAC Name: 7-bromo-2-cyclopropyl-6-ethenyl-5-methyl-1,3-benzothiazole;7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-ol;(7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate;[(2S)-2-[7-(4-bromophenyl)-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis([(2S)-2-[2-cyclopropyl-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate);2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid
• SMILES: C=Cc1c(C)cc2nc(C3CC3)sc2c1Br.Cc1cc2nc(C3CC3)sc2c(-c2ccc(Br)cc2)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2nc(C3CC3)sc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2nc(C3CC3)sc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2nc(C3CC3)sc2c(Br)c1O.Cc1cc2nc(C3CC3)sc2c(Br)c1OS(=O)(=O)C(F)(F)F.OB(O)c1ccc2c3c(ccnc13)CCO2
• InChI: InChI=1S/2C33H38N2O4S.C28H34BrNO3S.C13H12BrNS.C12H9BrF3NO3S2.C11H10BNO3.C11H10BrNOS/c2*1-18-16-22-29(40-30(35-22)20-8-9-20)27(21-10-11-23-26-19(13-15-37-23)12-14-34-28(21)26)25(18)24(39-33(5,6)7)17-38-31(36)32(2,3)4;1-16-14-20-24(34-25(30-20)18-8-9-18)23(17-10-12-19(29)13-11-17)22(16)21(33-28(5,6)7)15-32-26(31)27(2,3)4;1-3-9-7(2)6-10-12(11(9)14)16-13(15-10)8-4-5-8;1-5-4-7-10(21-11(17-7)6-2-3-6)8(13)9(5)20-22(18,19)12(14,15)16;14-12(15)8-1-2-9-10-7(4-6-16-9)3-5-13-11(8)10;1-5-4-7-10(8(12)9(5)14)15-11(13-7)6-2-3-6/h2*10-12,14,16,20,24H,8-9,13,15,17H2,1-7H3;10-14,18,21H,8-9,15H2,1-7H3;3,6,8H,1,4-5H2,2H3;4,6H,2-3H2,1H3;1-3,5,14-15H,4,6H2;4,6,14H,2-3H2,1H3/t2*24-;21-;;;;/m111..../s1
• InChIKey: KWLQGCJZAXBPMB-XHQYXZDKSA-N
• XLogP: 37.67
• TPSA: 354.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 25
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2871.69
LogP ≤ 5	37.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-cyclopropyl-6-ethenyl-5-methyl-1,3-benzothiazole;7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-ol;(7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate;[(2S)-2-[7-(4-bromophenyl)-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis([(2S)-2-[2-cyclopropyl-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate);2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid?

The IUPAC name of 7-bromo-2-cyclopropyl-6-ethenyl-5-methyl-1,3-benzothiazole;7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-ol;(7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate;[(2S)-2-[7-(4-bromophenyl)-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis([(2S)-2-[2-cyclopropyl-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate);2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid (CID 159260631) is 7-bromo-2-cyclopropyl-6-ethenyl-5-methyl-1,3-benzothiazole;7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-ol;(7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate;[(2S)-2-[7-(4-bromophenyl)-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis([(2S)-2-[2-cyclopropyl-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate);2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid.

What is the SMILES notation for 7-bromo-2-cyclopropyl-6-ethenyl-5-methyl-1,3-benzothiazole;7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-ol;(7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate;[(2S)-2-[7-(4-bromophenyl)-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis([(2S)-2-[2-cyclopropyl-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate);2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid?

The canonical SMILES for 7-bromo-2-cyclopropyl-6-ethenyl-5-methyl-1,3-benzothiazole;7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-ol;(7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate;[(2S)-2-[7-(4-bromophenyl)-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis([(2S)-2-[2-cyclopropyl-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate);2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid is C=Cc1c(C)cc2nc(C3CC3)sc2c1Br.Cc1cc2nc(C3CC3)sc2c(-c2ccc(Br)cc2)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2nc(C3CC3)sc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2nc(C3CC3)sc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2nc(C3CC3)sc2c(Br)c1O.Cc1cc2nc(C3CC3)sc2c(Br)c1OS(=O)(=O)C(F)(F)F.OB(O)c1ccc2c3c(ccnc13)CCO2.

What is the InChIKey of 7-bromo-2-cyclopropyl-6-ethenyl-5-methyl-1,3-benzothiazole;7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-ol;(7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate;[(2S)-2-[7-(4-bromophenyl)-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis([(2S)-2-[2-cyclopropyl-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate);2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid?

The InChIKey is KWLQGCJZAXBPMB-XHQYXZDKSA-N. The full InChI is InChI=1S/2C33H38N2O4S.C28H34BrNO3S.C13H12BrNS.C12H9BrF3NO3S2.C11H10BNO3.C11H10BrNOS/c2*1-18-16-22-29(40-30(35-22)20-8-9-20)27(21-10-11-23-26-19(13-15-37-23)12-14-34-28(21)26)25(18)24(39-33(5,6)7)17-38-31(36)32(2,3)4;1-16-14-20-24(34-25(30-20)18-8-9-18)23(17-10-12-19(29)13-11-17)22(16)21(33-28(5,6)7)15-32-26(31)27(2,3)4;1-3-9-7(2)6-10-12(11(9)14)16-13(15-10)8-4-5-8;1-5-4-7-10(21-11(17-7)6-2-3-6)8(13)9(5)20-22(18,19)12(14,15)16;14-12(15)8-1-2-9-10-7(4-6-16-9)3-5-13-11(8)10;1-5-4-7-10(8(12)9(5)14)15-11(13-7)6-2-3-6/h2*10-12,14,16,20,24H,8-9,13,15,17H2,1-7H3;10-14,18,21H,8-9,15H2,1-7H3;3,6,8H,1,4-5H2,2H3;4,6H,2-3H2,1H3;1-3,5,14-15H,4,6H2;4,6,14H,2-3H2,1H3/t2*24-;21-;;;;/m111..../s1.

What are the key properties of 7-bromo-2-cyclopropyl-6-ethenyl-5-methyl-1,3-benzothiazole;7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-ol;(7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate;[(2S)-2-[7-(4-bromophenyl)-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis([(2S)-2-[2-cyclopropyl-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate);2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid?

7-bromo-2-cyclopropyl-6-ethenyl-5-methyl-1,3-benzothiazole;7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-ol;(7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate;[(2S)-2-[7-(4-bromophenyl)-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis([(2S)-2-[2-cyclopropyl-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate);2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid has a molecular weight of 2871.69 g/mol, XLogP of 37.67, 25 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-cyclopropyl-6-ethenyl-5-methyl-1,3-benzothiazole;7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-ol;(7-bromo-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate;[(2S)-2-[7-(4-bromophenyl)-2-cyclopropyl-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;bis([(2S)-2-[2-cyclopropyl-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate);2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid is sourced from PubChem (CID 159260631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).