(1S)-1-[7-(4-chlorophenyl)-2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C130H126Cl4N14O8S4 — CID 159639395

About (1S)-1-[7-(4-chlorophenyl)-2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

(1S)-1-[7-(4-chlorophenyl)-2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 159639395) has the molecular formula C130H126Cl4N14O8S4 and a molecular weight of 2282.61 g/mol. Its IUPAC name is (1S)-1-[7-(4-chlorophenyl)-2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

• Compound Name: (1S)-1-[7-(4-chlorophenyl)-2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• PubChem CID: 159639395
• Molecular Formula: C130H126Cl4N14O8S4
• Molecular Weight: 2282.61 g/mol
• Exact Mass: 2278.75
• IUPAC Name: (1S)-1-[7-(4-chlorophenyl)-2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• SMILES: CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(C)cn(C)c4n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(C)cn(C)c5n4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4cnc5c(c4)cc(C)n5C)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(c3)cc(C)n4C)sc2c1-c1ccc(Cl)cc1
• InChI: InChI=1S/2C35H33ClN4O2S.2C30H30ClN3O2S/c1-19-14-28-32(30(22-8-10-26(36)11-9-22)29(19)31(21(3)41)42-35(4,5)6)43-34(39-28)23-12-13-37-27(17-23)25-16-24-15-20(2)40(7)33(24)38-18-25;1-19-16-28-32(30(22-8-10-24(36)11-9-22)29(19)31(21(3)41)42-35(4,5)6)43-34(39-28)23-14-15-37-27(17-23)26-13-12-25-20(2)18-40(7)33(25)38-26;1-16-12-23-27(37-29(33-23)21-14-20-13-17(2)34(7)28(20)32-15-21)25(19-8-10-22(31)11-9-19)24(16)26(18(3)35)36-30(4,5)6;1-16-14-23-27(37-29(33-23)22-13-12-21-17(2)15-34(7)28(21)32-22)25(19-8-10-20(31)11-9-19)24(16)26(18(3)35)36-30(4,5)6/h2*8-18,31H,1-7H3;2*8-15,26H,1-7H3/t2*31-;2*26-/m1111/s1
• InChIKey: MQDRWXWGMALDTG-TZBQXNDHSA-N
• XLogP: 35.05
• TPSA: 253.82 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2282.61
LogP ≤ 5	35.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[7-(4-chlorophenyl)-2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The IUPAC name of (1S)-1-[7-(4-chlorophenyl)-2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 159639395) is (1S)-1-[7-(4-chlorophenyl)-2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

What is the SMILES notation for (1S)-1-[7-(4-chlorophenyl)-2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The canonical SMILES for (1S)-1-[7-(4-chlorophenyl)-2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(C)cn(C)c4n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(C)cn(C)c5n4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4cnc5c(c4)cc(C)n5C)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(c3)cc(C)n4C)sc2c1-c1ccc(Cl)cc1.

What is the InChIKey of (1S)-1-[7-(4-chlorophenyl)-2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The InChIKey is MQDRWXWGMALDTG-TZBQXNDHSA-N. The full InChI is InChI=1S/2C35H33ClN4O2S.2C30H30ClN3O2S/c1-19-14-28-32(30(22-8-10-26(36)11-9-22)29(19)31(21(3)41)42-35(4,5)6)43-34(39-28)23-12-13-37-27(17-23)25-16-24-15-20(2)40(7)33(24)38-18-25;1-19-16-28-32(30(22-8-10-24(36)11-9-22)29(19)31(21(3)41)42-35(4,5)6)43-34(39-28)23-14-15-37-27(17-23)26-13-12-25-20(2)18-40(7)33(25)38-26;1-16-12-23-27(37-29(33-23)21-14-20-13-17(2)34(7)28(20)32-15-21)25(19-8-10-22(31)11-9-19)24(16)26(18(3)35)36-30(4,5)6;1-16-14-23-27(37-29(33-23)22-13-12-21-17(2)15-34(7)28(21)32-22)25(19-8-10-20(31)11-9-19)24(16)26(18(3)35)36-30(4,5)6/h2*8-18,31H,1-7H3;2*8-15,26H,1-7H3/t2*31-;2*26-/m1111/s1.

What are the key properties of (1S)-1-[7-(4-chlorophenyl)-2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

(1S)-1-[7-(4-chlorophenyl)-2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 2282.61 g/mol, XLogP of 35.05, 22 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[7-(4-chlorophenyl)-2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,2-dimethylpyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 159639395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).