ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(1H-indazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C115H115BrCl4N10O14S4 — CID 160910580

About ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(1H-indazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(1H-indazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 160910580) has the molecular formula C115H115BrCl4N10O14S4 and a molecular weight of 2211.22 g/mol. Its IUPAC name is ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(1H-indazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(1H-indazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 160910580
• Molecular Formula: C115H115BrCl4N10O14S4
• Molecular Weight: 2211.22 g/mol
• Exact Mass: 2206.54
• IUPAC Name: ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(1H-indazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4[nH]ncc4c3)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(cnn4C4COC4)c3)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4nn(C5COC5)cc4c3)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(Br)sc2c1-c1ccc(Cl)cc1
• InChI: InChI=1S/2C32H32ClN3O4S.C29H28ClN3O3S.C22H23BrClNO3S/c1-6-39-31(37)28(40-32(3,4)5)26-18(2)13-24-29(27(26)19-7-10-22(33)11-8-19)41-30(35-24)20-9-12-25-21(14-20)15-34-36(25)23-16-38-17-23;1-6-39-31(37)28(40-32(3,4)5)26-18(2)13-25-29(27(26)19-7-10-22(33)11-8-19)41-30(34-25)20-9-12-24-21(14-20)15-36(35-24)23-16-38-17-23;1-6-35-28(34)25(36-29(3,4)5)23-16(2)13-22-26(24(23)17-7-10-20(30)11-8-17)37-27(32-22)18-9-12-21-19(14-18)15-31-33-21;1-6-27-20(26)18(28-22(3,4)5)16-12(2)11-15-19(29-21(23)25-15)17(16)13-7-9-14(24)10-8-13/h2*7-15,23,28H,6,16-17H2,1-5H3;7-15,25H,6H2,1-5H3,(H,31,33);7-11,18H,6H2,1-5H3/t2*28-;25-;18-/m0000/s1
• InChIKey: SQSIGYUKVZYXTG-BELMLTDWSA-N
• XLogP: 30.86
• TPSA: 276.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2211.22
LogP ≤ 5	30.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(1H-indazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(1H-indazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 160910580) is ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(1H-indazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(1H-indazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(1H-indazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4[nH]ncc4c3)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(cnn4C4COC4)c3)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4nn(C5COC5)cc4c3)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(Br)sc2c1-c1ccc(Cl)cc1.

What is the InChIKey of ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(1H-indazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is SQSIGYUKVZYXTG-BELMLTDWSA-N. The full InChI is InChI=1S/2C32H32ClN3O4S.C29H28ClN3O3S.C22H23BrClNO3S/c1-6-39-31(37)28(40-32(3,4)5)26-18(2)13-24-29(27(26)19-7-10-22(33)11-8-19)41-30(35-24)20-9-12-25-21(14-20)15-34-36(25)23-16-38-17-23;1-6-39-31(37)28(40-32(3,4)5)26-18(2)13-25-29(27(26)19-7-10-22(33)11-8-19)41-30(34-25)20-9-12-24-21(14-20)15-36(35-24)23-16-38-17-23;1-6-35-28(34)25(36-29(3,4)5)23-16(2)13-22-26(24(23)17-7-10-20(30)11-8-17)37-27(32-22)18-9-12-21-19(14-18)15-31-33-21;1-6-27-20(26)18(28-22(3,4)5)16-12(2)11-15-19(29-21(23)25-15)17(16)13-7-9-14(24)10-8-13/h2*7-15,23,28H,6,16-17H2,1-5H3;7-15,25H,6H2,1-5H3,(H,31,33);7-11,18H,6H2,1-5H3/t2*28-;25-;18-/m0000/s1.

What are the key properties of ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(1H-indazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(1H-indazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 2211.22 g/mol, XLogP of 30.86, 25 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(1H-indazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-(oxetan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 160910580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).