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

C115H147Br4ClN6O20S5 — CID 160775117

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

[(2S)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-(7-bromo-3,5-dimethyl-2-oxo-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-phenylmethoxy-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,5-dimethyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate (PubChem CID 160775117) has the molecular formula C115H147Br4ClN6O20S5 and a molecular weight of 2448.87 g/mol. Its IUPAC name is [(2S)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-(7-bromo-3,5-dimethyl-2-oxo-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-phenylmethoxy-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,5-dimethyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2S)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-(7-bromo-3,5-dimethyl-2-oxo-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-phenylmethoxy-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,5-dimethyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
• PubChem CID: 160775117
• Molecular Formula: C115H147Br4ClN6O20S5
• Molecular Weight: 2448.87 g/mol
• Exact Mass: 2442.57
• IUPAC Name: [(2S)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-(7-bromo-3,5-dimethyl-2-oxo-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-phenylmethoxy-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,5-dimethyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
• SMILES: Cc1cc2[nH]c(=O)sc2c(Br)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2c(sc(=O)n2C)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2c(sc(=O)n2C)c(Br)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2nc(Cl)sc2c(Br)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2nc(OCc3ccccc3)sc2c(Br)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C31H36N2O5S.C26H32BrNO4S.C20H28BrNO4S.C19H25BrClNO3S.C19H26BrNO4S/c1-17-15-20-27(39-29(35)33(20)8)25(19-9-10-21-24-18(12-14-36-21)11-13-32-26(19)24)23(17)22(38-31(5,6)7)16-37-28(34)30(2,3)4;1-16-13-18-22(33-24(28-18)31-14-17-11-9-8-10-12-17)21(27)20(16)19(32-26(5,6)7)15-30-23(29)25(2,3)4;1-11-9-12-16(27-18(24)22(12)8)15(21)14(11)13(26-20(5,6)7)10-25-17(23)19(2,3)4;1-10-8-11-15(26-17(21)22-11)14(20)13(10)12(25-19(5,6)7)9-24-16(23)18(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/h9-11,13,15,22H,12,14,16H2,1-8H3;8-13,19H,14-15H2,1-7H3;9,13H,10H2,1-8H3;8,12H,9H2,1-7H3;8,12H,9H2,1-7H3,(H,21,23)/t22-;19-;13-;2*12-/m11111/s1
• InChIKey: RZVLORGHSLWLAB-JVWXZBJLSA-N
• XLogP: 30.58
• TPSA: 311.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2448.87
LogP ≤ 5	30.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-(7-bromo-3,5-dimethyl-2-oxo-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-phenylmethoxy-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,5-dimethyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?

The IUPAC name of [(2S)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-(7-bromo-3,5-dimethyl-2-oxo-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-phenylmethoxy-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,5-dimethyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate (CID 160775117) is [(2S)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-(7-bromo-3,5-dimethyl-2-oxo-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-phenylmethoxy-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,5-dimethyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-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-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-(7-bromo-3,5-dimethyl-2-oxo-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-phenylmethoxy-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,5-dimethyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?

The canonical SMILES for [(2S)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-(7-bromo-3,5-dimethyl-2-oxo-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-phenylmethoxy-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,5-dimethyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate is Cc1cc2[nH]c(=O)sc2c(Br)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2c(sc(=O)n2C)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2c(sc(=O)n2C)c(Br)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2nc(Cl)sc2c(Br)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2nc(OCc3ccccc3)sc2c(Br)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.

What is the InChIKey of [(2S)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-(7-bromo-3,5-dimethyl-2-oxo-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-phenylmethoxy-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,5-dimethyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?

The InChIKey is RZVLORGHSLWLAB-JVWXZBJLSA-N. The full InChI is InChI=1S/C31H36N2O5S.C26H32BrNO4S.C20H28BrNO4S.C19H25BrClNO3S.C19H26BrNO4S/c1-17-15-20-27(39-29(35)33(20)8)25(19-9-10-21-24-18(12-14-36-21)11-13-32-26(19)24)23(17)22(38-31(5,6)7)16-37-28(34)30(2,3)4;1-16-13-18-22(33-24(28-18)31-14-17-11-9-8-10-12-17)21(27)20(16)19(32-26(5,6)7)15-30-23(29)25(2,3)4;1-11-9-12-16(27-18(24)22(12)8)15(21)14(11)13(26-20(5,6)7)10-25-17(23)19(2,3)4;1-10-8-11-15(26-17(21)22-11)14(20)13(10)12(25-19(5,6)7)9-24-16(23)18(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/h9-11,13,15,22H,12,14,16H2,1-8H3;8-13,19H,14-15H2,1-7H3;9,13H,10H2,1-8H3;8,12H,9H2,1-7H3;8,12H,9H2,1-7H3,(H,21,23)/t22-;19-;13-;2*12-/m11111/s1.

What are the key properties of [(2S)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-(7-bromo-3,5-dimethyl-2-oxo-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-phenylmethoxy-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,5-dimethyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?

[(2S)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-(7-bromo-3,5-dimethyl-2-oxo-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-phenylmethoxy-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,5-dimethyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate has a molecular weight of 2448.87 g/mol, XLogP of 30.58, 24 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-(7-bromo-3,5-dimethyl-2-oxo-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-phenylmethoxy-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,5-dimethyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 160775117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).