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

C67H60Cl2N8O6S2 — CID 161102708

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

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 161102708) has the molecular formula C67H60Cl2N8O6S2 and a molecular weight of 1208.31 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[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)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 161102708
• Molecular Formula: C67H60Cl2N8O6S2
• Molecular Weight: 1208.31 g/mol
• Exact Mass: 1206.35
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[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(-c3cnc4c(c3)c(-c3cccnc3)cn4C)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3cnc4c(c3)c(-c3cccnc3)cn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C34H31ClN4O3S.C33H29ClN4O3S/c1-19-14-26-30(28(20-9-11-23(35)12-10-20)27(19)29(33(40)41-6)42-34(2,3)4)43-32(38-26)22-15-24-25(21-8-7-13-36-16-21)18-39(5)31(24)37-17-22;1-18-13-25-29(27(19-8-10-22(34)11-9-19)26(18)28(32(39)40)41-33(2,3)4)42-31(37-25)21-14-23-24(20-7-6-12-35-15-20)17-38(5)30(23)36-16-21/h7-18,29H,1-6H3;6-17,28H,1-5H3,(H,39,40)/t29-;28-/m00/s1
• InChIKey: UIQIOEKBWPEXOB-KGUXADCISA-N
• XLogP: 17.05
• TPSA: 169.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.31
LogP ≤ 5	17.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[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)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 161102708) is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[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)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[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)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[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(-c3cnc4c(c3)c(-c3cccnc3)cn4C)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3cnc4c(c3)c(-c3cccnc3)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)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is UIQIOEKBWPEXOB-KGUXADCISA-N. The full InChI is InChI=1S/C34H31ClN4O3S.C33H29ClN4O3S/c1-19-14-26-30(28(20-9-11-23(35)12-10-20)27(19)29(33(40)41-6)42-34(2,3)4)43-32(38-26)22-15-24-25(21-8-7-13-36-16-21)18-39(5)31(24)37-17-22;1-18-13-25-29(27(19-8-10-22(34)11-9-19)26(18)28(32(39)40)41-33(2,3)4)42-31(37-25)21-14-23-24(20-7-6-12-35-15-20)17-38(5)30(23)36-16-21/h7-18,29H,1-6H3;6-17,28H,1-5H3,(H,39,40)/t29-;28-/m00/s1.

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

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 1208.31 g/mol, XLogP of 17.05, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 161102708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).