(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrimidin-5-ylindazol-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-pyrimidin-5-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C65H58Cl2N10O6S2 — CID 158486138

IUPAC(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrimidin-5-ylindazol-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-pyrimidin-5-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(-c3cncnc3)nn4C)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3ccc4c(c3)c(-c3cncnc3)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H30ClN5O3S.C32H28ClN5O3S/c1-18-13-24-30(27(19-7-10-22(34)11-8-19)26(18)29(32(40)41-6)42-33(2,3)4)43-31(37-24)20-9-12-25-23(14-20)28(38-39(25)5)21-15-35-17-36-16-21;1-17-12-23-29(26(18-6-9-21(33)10-7-18)25(17)28(31(39)40)41-32(2,3)4)42-30(36-23)19-8-11-24-22(13-19)27(37-38(24)5)20-14-34-16-35-15-20/h7-17,29H,1-6H3;6-16,28H,1-5H3,(H,39,40)/t29-;28-/m00/s1
InChIKeyHICUDFOQOHCDDC-KGUXADCISA-N
MW1210.28 g/mol
LogP15.84
Rot. Bonds12

About (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrimidin-5-ylindazol-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-pyrimidin-5-ylindazol-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-pyrimidin-5-ylindazol-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-pyrimidin-5-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 158486138) has the molecular formula C65H58Cl2N10O6S2 and a molecular weight of 1210.28 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrimidin-5-ylindazol-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-pyrimidin-5-ylindazol-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-pyrimidin-5-ylindazol-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-pyrimidin-5-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID158486138
Molecular FormulaC65H58Cl2N10O6S2
Molecular Weight1210.28 g/mol
Exact Mass1208.34
IUPAC Name(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrimidin-5-ylindazol-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-pyrimidin-5-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(-c3cncnc3)nn4C)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3ccc4c(c3)c(-c3cncnc3)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H30ClN5O3S.C32H28ClN5O3S/c1-18-13-24-30(27(19-7-10-22(34)11-8-19)26(18)29(32(40)41-6)42-33(2,3)4)43-31(37-24)20-9-12-25-23(14-20)28(38-39(25)5)21-15-35-17-36-16-21;1-17-12-23-29(26(18-6-9-21(33)10-7-18)25(17)28(31(39)40)41-32(2,3)4)42-30(36-23)19-8-11-24-22(13-19)27(37-38(24)5)20-14-34-16-35-15-20/h7-17,29H,1-6H3;6-16,28H,1-5H3,(H,39,40)/t29-;28-/m00/s1
InChIKeyHICUDFOQOHCDDC-KGUXADCISA-N
XLogP15.84
TPSA195.04 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001210.28
LogP ≤ 515.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrimidin-5-ylindazol-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-pyrimidin-5-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Related Compounds

2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methylpiperidin-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90009033
2-[7-(4-chlorophenyl)-2-(2,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90008949
(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-methoxypiperidin-4-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134817074
2-[7-(4-chlorophenyl)-2-[3-[1-(2-methoxyethyl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 155173183
(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134464009
(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-ethoxycarbonylpiperidin-4-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134463941
(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-piperazin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134468838
(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[(3S)-3-(methylamino)pyrrolidin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134399971
(2S)-2-[7-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134464001
methyl (2S)-2-[7-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 86699808
2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)pyrrolidin-3-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 155173193
(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(oxolan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(2,5-dihydrofuran-3-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(oxolan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 159261450

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrimidin-5-ylindazol-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-pyrimidin-5-ylindazol-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-pyrimidin-5-ylindazol-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-pyrimidin-5-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 158486138) is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrimidin-5-ylindazol-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-pyrimidin-5-ylindazol-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-pyrimidin-5-ylindazol-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-pyrimidin-5-ylindazol-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-pyrimidin-5-ylindazol-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-pyrimidin-5-ylindazol-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(-c3ccc4c(c3)c(-c3cncnc3)nn4C)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3ccc4c(c3)c(-c3cncnc3)nn4C)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-pyrimidin-5-ylindazol-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-pyrimidin-5-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is HICUDFOQOHCDDC-KGUXADCISA-N. The full InChI is InChI=1S/C33H30ClN5O3S.C32H28ClN5O3S/c1-18-13-24-30(27(19-7-10-22(34)11-8-19)26(18)29(32(40)41-6)42-33(2,3)4)43-31(37-24)20-9-12-25-23(14-20)28(38-39(25)5)21-15-35-17-36-16-21;1-17-12-23-29(26(18-6-9-21(33)10-7-18)25(17)28(31(39)40)41-32(2,3)4)42-30(36-23)19-8-11-24-22(13-19)27(37-38(24)5)20-14-34-16-35-15-20/h7-17,29H,1-6H3;6-16,28H,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-pyrimidin-5-ylindazol-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-pyrimidin-5-ylindazol-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-pyrimidin-5-ylindazol-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-pyrimidin-5-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 1210.28 g/mol, XLogP of 15.84, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrimidin-5-ylindazol-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-pyrimidin-5-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 158486138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).