(2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclobutyl-1-methylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C69H75Cl2N7O7S2 — CID 158000676

About (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclobutyl-1-methylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

(2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclobutyl-1-methylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 158000676) has the molecular formula C69H75Cl2N7O7S2 and a molecular weight of 1249.44 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclobutyl-1-methylindazol-5-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-[3-[1-(1-methoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclobutyl-1-methylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 158000676
• Molecular Formula: C69H75Cl2N7O7S2
• Molecular Weight: 1249.44 g/mol
• Exact Mass: 1247.45
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclobutyl-1-methylindazol-5-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(-c3ccc4c(c3)c(C3CCC3)nn4C)sc2c1-c1ccc(Cl)cc1.COCC(C)N1CC(c2nn(C)c3ccc(-c4nc5cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c6ccc(Cl)cc6)c5s4)cc23)C1
• InChI: InChI=1S/C35H39ClN4O4S.C34H36ClN3O3S/c1-19-14-26-32(29(21-8-11-24(36)12-9-21)28(19)31(34(41)42)44-35(3,4)5)45-33(37-26)22-10-13-27-25(15-22)30(38-39(27)6)23-16-40(17-23)20(2)18-43-7;1-7-40-33(39)30(41-34(3,4)5)27-19(2)17-25-31(28(27)20-11-14-23(35)15-12-20)42-32(36-25)22-13-16-26-24(18-22)29(37-38(26)6)21-9-8-10-21/h8-15,20,23,31H,16-18H2,1-7H3,(H,41,42);11-18,21,30H,7-10H2,1-6H3/t20?,31-;30-/m00/s1
• InChIKey: FDRQPLOIBBXQGM-GICMAOIMSA-N
• XLogP: 17.02
• TPSA: 155.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.44
LogP ≤ 5	17.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclobutyl-1-methylindazol-5-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-[3-[1-(1-methoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclobutyl-1-methylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 158000676) is (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclobutyl-1-methylindazol-5-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-[3-[1-(1-methoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclobutyl-1-methylindazol-5-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-[3-[1-(1-methoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclobutyl-1-methylindazol-5-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(-c3ccc4c(c3)c(C3CCC3)nn4C)sc2c1-c1ccc(Cl)cc1.COCC(C)N1CC(c2nn(C)c3ccc(-c4nc5cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c6ccc(Cl)cc6)c5s4)cc23)C1.

What is the InChIKey of (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclobutyl-1-methylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is FDRQPLOIBBXQGM-GICMAOIMSA-N. The full InChI is InChI=1S/C35H39ClN4O4S.C34H36ClN3O3S/c1-19-14-26-32(29(21-8-11-24(36)12-9-21)28(19)31(34(41)42)44-35(3,4)5)45-33(37-26)22-10-13-27-25(15-22)30(38-39(27)6)23-16-40(17-23)20(2)18-43-7;1-7-40-33(39)30(41-34(3,4)5)27-19(2)17-25-31(28(27)20-11-14-23(35)15-12-20)42-32(36-25)22-13-16-26-24(18-22)29(37-38(26)6)21-9-8-10-21/h8-15,20,23,31H,16-18H2,1-7H3,(H,41,42);11-18,21,30H,7-10H2,1-6H3/t20?,31-;30-/m00/s1.

What are the key properties of (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclobutyl-1-methylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

(2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclobutyl-1-methylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 1249.44 g/mol, XLogP of 17.02, 16 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)-2-[3-[1-(1-methoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclobutyl-1-methylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 158000676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).