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

C88H86Cl3N9O9S3 — CID 159542257

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

(2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 159542257) has the molecular formula C88H86Cl3N9O9S3 and a molecular weight of 1616.27 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 159542257
• Molecular Formula: C88H86Cl3N9O9S3
• Molecular Weight: 1616.27 g/mol
• Exact Mass: 1613.48
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4[nH]cc(C)c4c3)sc2c1-c1ccc(Cl)cc1.COC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(c3)c(C)cn4C)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3cnc4c(c3)c(C)cn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C30H30ClN3O3S.2C29H28ClN3O3S/c1-16-12-22-26(38-28(33-22)19-13-21-17(2)15-34(6)27(21)32-14-19)24(18-8-10-20(31)11-9-18)23(16)25(29(35)36-7)37-30(3,4)5;1-15-11-21-25(37-27(32-21)18-12-20-16(2)14-33(6)26(20)31-13-18)23(17-7-9-19(30)10-8-17)22(15)24(28(34)35)36-29(3,4)5;1-15-11-21-25(37-27(33-21)18-12-20-16(2)13-31-26(20)32-14-18)23(17-7-9-19(30)10-8-17)22(15)24(28(34)35-6)36-29(3,4)5/h8-15,25H,1-7H3;7-14,24H,1-6H3,(H,34,35);7-14,24H,1-6H3,(H,31,32)/t25-;2*24-/m000/s1
• InChIKey: MEJCGQTYJABEHH-ACIHYFGASA-N
• XLogP: 23.35
• TPSA: 220.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1616.27
LogP ≤ 5	23.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 159542257) is (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-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-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4[nH]cc(C)c4c3)sc2c1-c1ccc(Cl)cc1.COC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(c3)c(C)cn4C)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3cnc4c(c3)c(C)cn4C)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-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is MEJCGQTYJABEHH-ACIHYFGASA-N. The full InChI is InChI=1S/C30H30ClN3O3S.2C29H28ClN3O3S/c1-16-12-22-26(38-28(33-22)19-13-21-17(2)15-34(6)27(21)32-14-19)24(18-8-10-20(31)11-9-18)23(16)25(29(35)36-7)37-30(3,4)5;1-15-11-21-25(37-27(32-21)18-12-20-16(2)14-33(6)26(20)31-13-18)23(17-7-9-19(30)10-8-17)22(15)24(28(34)35)36-29(3,4)5;1-15-11-21-25(37-27(33-21)18-12-20-16(2)13-31-26(20)32-14-18)23(17-7-9-19(30)10-8-17)22(15)24(28(34)35-6)36-29(3,4)5/h8-15,25H,1-7H3;7-14,24H,1-6H3,(H,34,35);7-14,24H,1-6H3,(H,31,32)/t25-;2*24-/m000/s1.

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

(2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 1616.27 g/mol, XLogP of 23.35, 15 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 159542257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).