(2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-piperazin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C90H99Cl3F3N15O8S3 — CID 157342340

About (2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-piperazin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

(2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-piperazin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 157342340) has the molecular formula C90H99Cl3F3N15O8S3 and a molecular weight of 1778.43 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-piperazin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

• Compound Name: (2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-piperazin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• PubChem CID: 157342340
• Molecular Formula: C90H99Cl3F3N15O8S3
• Molecular Weight: 1778.43 g/mol
• Exact Mass: 1775.60
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-piperazin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-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(-c3ccnc(N4CCN(C(C)C(F)(F)F)CC4)n3)sc2c1-c1ccc(Cl)cc1.CCN1CCN(c2nccc(-c3nc4cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4s3)n2)CC1.Cc1cc2nc(-c3ccnc(N4CCNCC4)n3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C32H35ClF3N5O2S.C30H34ClN5O3S.C28H30ClN5O3S/c1-18-17-24-28(26(21-7-9-22(33)10-8-21)25(18)27(19(2)42)43-31(4,5)6)44-29(38-24)23-11-12-37-30(39-23)41-15-13-40(14-16-41)20(3)32(34,35)36;1-6-35-13-15-36(16-14-35)29-32-12-11-21(34-29)27-33-22-17-18(2)23(25(28(37)38)39-30(3,4)5)24(26(22)40-27)19-7-9-20(31)10-8-19;1-16-15-20-24(38-25(32-20)19-9-10-31-27(33-19)34-13-11-30-12-14-34)22(17-5-7-18(29)8-6-17)21(16)23(26(35)36)37-28(2,3)4/h7-12,17,20,27H,13-16H2,1-6H3;7-12,17,25H,6,13-16H2,1-5H3,(H,37,38);5-10,15,23,30H,11-14H2,1-4H3,(H,35,36)/t20?,27-;25-;23-/m100/s1
• InChIKey: BGNUGJJWFMIVEO-QXYMDDFRSA-N
• XLogP: 20.10
• TPSA: 263.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1778.43
LogP ≤ 5	20.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-piperazin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-piperazin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 157342340) is (2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-piperazin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

What is the SMILES notation for (2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-piperazin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-piperazin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-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(-c3ccnc(N4CCN(C(C)C(F)(F)F)CC4)n3)sc2c1-c1ccc(Cl)cc1.CCN1CCN(c2nccc(-c3nc4cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4s3)n2)CC1.Cc1cc2nc(-c3ccnc(N4CCNCC4)n3)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-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-piperazin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The InChIKey is BGNUGJJWFMIVEO-QXYMDDFRSA-N. The full InChI is InChI=1S/C32H35ClF3N5O2S.C30H34ClN5O3S.C28H30ClN5O3S/c1-18-17-24-28(26(21-7-9-22(33)10-8-21)25(18)27(19(2)42)43-31(4,5)6)44-29(38-24)23-11-12-37-30(39-23)41-15-13-40(14-16-41)20(3)32(34,35)36;1-6-35-13-15-36(16-14-35)29-32-12-11-21(34-29)27-33-22-17-18(2)23(25(28(37)38)39-30(3,4)5)24(26(22)40-27)19-7-9-20(31)10-8-19;1-16-15-20-24(38-25(32-20)19-9-10-31-27(33-19)34-13-11-30-12-14-34)22(17-5-7-18(29)8-6-17)21(16)23(26(35)36)37-28(2,3)4/h7-12,17,20,27H,13-16H2,1-6H3;7-12,17,25H,6,13-16H2,1-5H3,(H,37,38);5-10,15,23,30H,11-14H2,1-4H3,(H,35,36)/t20?,27-;25-;23-/m100/s1.

What are the key properties of (2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-piperazin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

(2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-piperazin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 1778.43 g/mol, XLogP of 20.10, 20 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-piperazin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 157342340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).