(2S)-2-[7-(4-chlorophenyl)-2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C103H113Cl3F3N15O8S3 — CID 158414164

About (2S)-2-[7-(4-chlorophenyl)-2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(4-chlorophenyl)-2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 158414164) has the molecular formula C103H113Cl3F3N15O8S3 and a molecular weight of 1948.69 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-(4-chlorophenyl)-2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 158414164
• Molecular Formula: C103H113Cl3F3N15O8S3
• Molecular Weight: 1948.69 g/mol
• Exact Mass: 1945.71
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(n3)c(N3CCN(C)CC3)nn4C)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3ccc4c(c3)c(N3CCN(C(C)C(F)(F)F)CC3)cn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.Cc1cc2nc(-c3ccc4c(c3)c(N3CC[N+](C)(C)CC3)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)[O-]
• InChI: InChI=1S/C36H38ClF3N4O3S.C34H38ClN5O3S.C33H37ClN6O2S/c1-20-17-26-32(30(22-7-10-24(37)11-8-22)29(20)31(34(45)46)47-35(3,4)5)48-33(41-26)23-9-12-27-25(18-23)28(19-42(27)6)44-15-13-43(14-16-44)21(2)36(38,39)40;1-20-18-25-30(28(21-8-11-23(35)12-9-21)27(20)29(33(41)42)43-34(2,3)4)44-32(36-25)22-10-13-26-24(19-22)31(37-38(26)5)39-14-16-40(6,7)17-15-39;1-19-18-24-30(27(21-8-10-22(34)11-9-21)26(19)29(20(2)41)42-33(3,4)5)43-32(36-24)23-12-13-25-28(35-23)31(37-39(25)7)40-16-14-38(6)15-17-40/h7-12,17-19,21,31H,13-16H2,1-6H3,(H,45,46);8-13,18-19,29H,14-17H2,1-7H3;8-13,18,29H,14-17H2,1-7H3/t21?,31-;2*29-/m001/s1
• InChIKey: GZRIUDDHZWFHAI-IZPGVHKPSA-N
• XLogP: 22.15
• TPSA: 230.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1948.69
LogP ≤ 5	22.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 158414164) is (2S)-2-[7-(4-chlorophenyl)-2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[7-(4-chlorophenyl)-2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(n3)c(N3CCN(C)CC3)nn4C)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3ccc4c(c3)c(N3CCN(C(C)C(F)(F)F)CC3)cn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.Cc1cc2nc(-c3ccc4c(c3)c(N3CC[N+](C)(C)CC3)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)-2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is GZRIUDDHZWFHAI-IZPGVHKPSA-N. The full InChI is InChI=1S/C36H38ClF3N4O3S.C34H38ClN5O3S.C33H37ClN6O2S/c1-20-17-26-32(30(22-7-10-24(37)11-8-22)29(20)31(34(45)46)47-35(3,4)5)48-33(41-26)23-9-12-27-25(18-23)28(19-42(27)6)44-15-13-43(14-16-44)21(2)36(38,39)40;1-20-18-25-30(28(21-8-11-23(35)12-9-21)27(20)29(33(41)42)43-34(2,3)4)44-32(36-25)22-10-13-26-24(19-22)31(37-38(26)5)39-14-16-40(6,7)17-15-39;1-19-18-24-30(27(21-8-10-22(34)11-9-21)26(19)29(20(2)41)42-33(3,4)5)43-32(36-24)23-12-13-25-28(35-23)31(37-39(25)7)40-16-14-38(6)15-17-40/h7-12,17-19,21,31H,13-16H2,1-6H3,(H,45,46);8-13,18-19,29H,14-17H2,1-7H3;8-13,18,29H,14-17H2,1-7H3/t21?,31-;2*29-/m001/s1.

What are the key properties of (2S)-2-[7-(4-chlorophenyl)-2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[7-(4-chlorophenyl)-2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 1948.69 g/mol, XLogP of 22.15, 19 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 158414164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).