(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1H-isoindol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C103H88Cl3F6N11O9S3 — CID 159502963

IUPAC(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1H-isoindol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(c4)C=NC5)c3)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(cnn5C(F)(F)F)c4)c3)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3ccnc(-c4ccc5c(cnn5C(F)(F)F)c4)c3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C35H30ClF3N4O3S.C35H32ClN3O3S.C33H26ClF3N4O3S/c1-6-45-33(44)30(46-34(3,4)5)28-19(2)15-26-31(29(28)20-7-10-24(36)11-8-20)47-32(42-26)22-13-14-40-25(17-22)21-9-12-27-23(16-21)18-41-43(27)35(37,38)39;1-6-41-34(40)31(42-35(3,4)5)29-20(2)15-28-32(30(29)21-9-11-26(36)12-10-21)43-33(39-28)23-13-14-38-27(17-23)22-7-8-24-18-37-19-25(24)16-22;1-17-13-24-29(27(18-5-8-22(34)9-6-18)26(17)28(31(42)43)44-32(2,3)4)45-30(40-24)20-11-12-38-23(15-20)19-7-10-25-21(14-19)16-39-41(25)33(35,36)37/h7-18,30H,6H2,1-5H3;7-17,19,31H,6,18H2,1-5H3;5-16,28H,1-4H3,(H,42,43)/t30-;31-;28-/m000/s1
InChIKeyLZPVDXLVQTVVFZ-RAGKTFIDSA-N
MW1940.45 g/mol
LogP28.33
Rot. Bonds20

About (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1H-isoindol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1H-isoindol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 159502963) has the molecular formula C103H88Cl3F6N11O9S3 and a molecular weight of 1940.45 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1H-isoindol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Name(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1H-isoindol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID159502963
Molecular FormulaC103H88Cl3F6N11O9S3
Molecular Weight1940.45 g/mol
Exact Mass1937.49
IUPAC Name(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1H-isoindol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(c4)C=NC5)c3)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(cnn5C(F)(F)F)c4)c3)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3ccnc(-c4ccc5c(cnn5C(F)(F)F)c4)c3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C35H30ClF3N4O3S.C35H32ClN3O3S.C33H26ClF3N4O3S/c1-6-45-33(44)30(46-34(3,4)5)28-19(2)15-26-31(29(28)20-7-10-24(36)11-8-20)47-32(42-26)22-13-14-40-25(17-22)21-9-12-27-23(16-21)18-41-43(27)35(37,38)39;1-6-41-34(40)31(42-35(3,4)5)29-20(2)15-28-32(30(29)21-9-11-26(36)12-10-21)43-33(39-28)23-13-14-38-27(17-23)22-7-8-24-18-37-19-25(24)16-22;1-17-13-24-29(27(18-5-8-22(34)9-6-18)26(17)28(31(42)43)44-32(2,3)4)45-30(40-24)20-11-12-38-23(15-20)19-7-10-25-21(14-19)16-39-41(25)33(35,36)37/h7-18,30H,6H2,1-5H3;7-17,19,31H,6,18H2,1-5H3;5-16,28H,1-4H3,(H,42,43)/t30-;31-;28-/m000/s1
InChIKeyLZPVDXLVQTVVFZ-RAGKTFIDSA-N
XLogP28.33
TPSA242.93 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001940.45
LogP ≤ 528.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Analyze (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1H-isoindol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1H-isoindol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1H-isoindol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 159502963) is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1H-isoindol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-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-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1H-isoindol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1H-isoindol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(c4)C=NC5)c3)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(cnn5C(F)(F)F)c4)c3)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3ccnc(-c4ccc5c(cnn5C(F)(F)F)c4)c3)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-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1H-isoindol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is LZPVDXLVQTVVFZ-RAGKTFIDSA-N. The full InChI is InChI=1S/C35H30ClF3N4O3S.C35H32ClN3O3S.C33H26ClF3N4O3S/c1-6-45-33(44)30(46-34(3,4)5)28-19(2)15-26-31(29(28)20-7-10-24(36)11-8-20)47-32(42-26)22-13-14-40-25(17-22)21-9-12-27-23(16-21)18-41-43(27)35(37,38)39;1-6-41-34(40)31(42-35(3,4)5)29-20(2)15-28-32(30(29)21-9-11-26(36)12-10-21)43-33(39-28)23-13-14-38-27(17-23)22-7-8-24-18-37-19-25(24)16-22;1-17-13-24-29(27(18-5-8-22(34)9-6-18)26(17)28(31(42)43)44-32(2,3)4)45-30(40-24)20-11-12-38-23(15-20)19-7-10-25-21(14-19)16-39-41(25)33(35,36)37/h7-18,30H,6H2,1-5H3;7-17,19,31H,6,18H2,1-5H3;5-16,28H,1-4H3,(H,42,43)/t30-;31-;28-/m000/s1.
What are the key properties of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1H-isoindol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1H-isoindol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 1940.45 g/mol, XLogP of 28.33, 20 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1H-isoindol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[1-(trifluoromethyl)indazol-5-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 159502963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).