(2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C82H83BrCl3N7O9S3 — CID 158490273

About (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

(2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 158490273) has the molecular formula C82H83BrCl3N7O9S3 and a molecular weight of 1593.07 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 158490273
• Molecular Formula: C82H83BrCl3N7O9S3
• Molecular Weight: 1593.07 g/mol
• Exact Mass: 1589.37
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccn4c(C)nc(C)c4c3)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(Br)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3ccn4c(C)nc(C)c4c3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C31H32ClN3O3S.C29H28ClN3O3S.C22H23BrClNO3S/c1-8-37-30(36)27(38-31(5,6)7)25-17(2)15-23-28(26(25)20-9-11-22(32)12-10-20)39-29(34-23)21-13-14-35-19(4)33-18(3)24(35)16-21;1-15-13-21-26(37-27(32-21)19-11-12-33-17(3)31-16(2)22(33)14-19)24(18-7-9-20(30)10-8-18)23(15)25(28(34)35)36-29(4,5)6;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/h9-16,27H,8H2,1-7H3;7-14,25H,1-6H3,(H,34,35);7-11,18H,6H2,1-5H3/t27-;25-;18-/m000/s1
• InChIKey: HIPNZGZOODZGGG-OKSKPSTPSA-N
• XLogP: 23.18
• TPSA: 190.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1593.07
LogP ≤ 5	23.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 158490273) is (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccn4c(C)nc(C)c4c3)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(Br)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3ccn4c(C)nc(C)c4c3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is HIPNZGZOODZGGG-OKSKPSTPSA-N. The full InChI is InChI=1S/C31H32ClN3O3S.C29H28ClN3O3S.C22H23BrClNO3S/c1-8-37-30(36)27(38-31(5,6)7)25-17(2)15-23-28(26(25)20-9-11-22(32)12-10-20)39-29(34-23)21-13-14-35-19(4)33-18(3)24(35)16-21;1-15-13-21-26(37-27(32-21)19-11-12-33-17(3)31-16(2)22(33)14-19)24(18-7-9-20(30)10-8-18)23(15)25(28(34)35)36-29(4,5)6;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/h9-16,27H,8H2,1-7H3;7-14,25H,1-6H3,(H,34,35);7-11,18H,6H2,1-5H3/t27-;25-;18-/m000/s1.

What are the key properties of (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

(2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 1593.07 g/mol, XLogP of 23.18, 16 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;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-(1,3-dimethylimidazo[1,5-a]pyridin-7-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 158490273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).