(2S)-2-[7-(4-chlorophenyl)-2-(1,2-dimethyl-3-oxoindazol-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,2-dimethyl-6-tributylstannylindazol-3-one;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-(1,2-dimethyl-3-oxoindazol-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C103H119BrCl3N9O12S3Sn — CID 159883718

About (2S)-2-[7-(4-chlorophenyl)-2-(1,2-dimethyl-3-oxoindazol-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,2-dimethyl-6-tributylstannylindazol-3-one;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-(1,2-dimethyl-3-oxoindazol-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

(2S)-2-[7-(4-chlorophenyl)-2-(1,2-dimethyl-3-oxoindazol-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,2-dimethyl-6-tributylstannylindazol-3-one;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-(1,2-dimethyl-3-oxoindazol-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 159883718) has the molecular formula C103H119BrCl3N9O12S3Sn and a molecular weight of 2076.31 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-2-(1,2-dimethyl-3-oxoindazol-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,2-dimethyl-6-tributylstannylindazol-3-one;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-(1,2-dimethyl-3-oxoindazol-6-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-(1,2-dimethyl-3-oxoindazol-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,2-dimethyl-6-tributylstannylindazol-3-one;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-(1,2-dimethyl-3-oxoindazol-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 159883718
• Molecular Formula: C103H119BrCl3N9O12S3Sn
• Molecular Weight: 2076.31 g/mol
• Exact Mass: 2073.54
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-2-(1,2-dimethyl-3-oxoindazol-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,2-dimethyl-6-tributylstannylindazol-3-one;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-(1,2-dimethyl-3-oxoindazol-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCCC[Sn](CCCC)(CCCC)c1ccc2c(=O)n(C)n(C)c2c1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(=O)n(C)n(C)c4c3)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(Br)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3ccc4c(=O)n(C)n(C)c4c3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C31H32ClN3O4S.C29H28ClN3O4S.C22H23BrClNO3S.C9H9N2O.3C4H9.Sn/c1-8-38-30(37)26(39-31(3,4)5)24-17(2)15-22-27(25(24)18-9-12-20(32)13-10-18)40-28(33-22)19-11-14-21-23(16-19)34(6)35(7)29(21)36;1-15-13-20-25(38-26(31-20)17-9-12-19-21(14-17)32(5)33(6)27(19)34)23(16-7-10-18(30)11-8-16)22(15)24(28(35)36)37-29(2,3)4;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;1-10-8-6-4-3-5-7(8)9(12)11(10)2;3*1-3-4-2;/h9-16,26H,8H2,1-7H3;7-14,24H,1-6H3,(H,35,36);7-11,18H,6H2,1-5H3;3,5-6H,1-2H3;3*1,3-4H2,2H3;/t26-;24-;18-;;;;;/m000...../s1
• InChIKey: NTWBYTJHPIHGSG-YQHJHAMASA-N
• XLogP: 25.97
• TPSA: 237.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2076.31
LogP ≤ 5	25.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-(1,2-dimethyl-3-oxoindazol-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,2-dimethyl-6-tributylstannylindazol-3-one;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-(1,2-dimethyl-3-oxoindazol-6-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-(1,2-dimethyl-3-oxoindazol-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,2-dimethyl-6-tributylstannylindazol-3-one;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-(1,2-dimethyl-3-oxoindazol-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 159883718) is (2S)-2-[7-(4-chlorophenyl)-2-(1,2-dimethyl-3-oxoindazol-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,2-dimethyl-6-tributylstannylindazol-3-one;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-(1,2-dimethyl-3-oxoindazol-6-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-(1,2-dimethyl-3-oxoindazol-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,2-dimethyl-6-tributylstannylindazol-3-one;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-(1,2-dimethyl-3-oxoindazol-6-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-(1,2-dimethyl-3-oxoindazol-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,2-dimethyl-6-tributylstannylindazol-3-one;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-(1,2-dimethyl-3-oxoindazol-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCCC[Sn](CCCC)(CCCC)c1ccc2c(=O)n(C)n(C)c2c1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(=O)n(C)n(C)c4c3)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(Br)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3ccc4c(=O)n(C)n(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-(1,2-dimethyl-3-oxoindazol-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,2-dimethyl-6-tributylstannylindazol-3-one;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-(1,2-dimethyl-3-oxoindazol-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is NTWBYTJHPIHGSG-YQHJHAMASA-N. The full InChI is InChI=1S/C31H32ClN3O4S.C29H28ClN3O4S.C22H23BrClNO3S.C9H9N2O.3C4H9.Sn/c1-8-38-30(37)26(39-31(3,4)5)24-17(2)15-22-27(25(24)18-9-12-20(32)13-10-18)40-28(33-22)19-11-14-21-23(16-19)34(6)35(7)29(21)36;1-15-13-20-25(38-26(31-20)17-9-12-19-21(14-17)32(5)33(6)27(19)34)23(16-7-10-18(30)11-8-16)22(15)24(28(35)36)37-29(2,3)4;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;1-10-8-6-4-3-5-7(8)9(12)11(10)2;3*1-3-4-2;/h9-16,26H,8H2,1-7H3;7-14,24H,1-6H3,(H,35,36);7-11,18H,6H2,1-5H3;3,5-6H,1-2H3;3*1,3-4H2,2H3;/t26-;24-;18-;;;;;/m000...../s1.

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

(2S)-2-[7-(4-chlorophenyl)-2-(1,2-dimethyl-3-oxoindazol-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,2-dimethyl-6-tributylstannylindazol-3-one;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-(1,2-dimethyl-3-oxoindazol-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 2076.31 g/mol, XLogP of 25.97, 26 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-2-(1,2-dimethyl-3-oxoindazol-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,2-dimethyl-6-tributylstannylindazol-3-one;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-(1,2-dimethyl-3-oxoindazol-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 159883718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).