(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-(1,3-dimethylindazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-phenylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,3,3-trimethylindol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-3-ium-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C199H205Cl6F3N23O13S6+ — CID 157495670

IUPAC(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-(1,3-dimethylindazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-phenylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,3,3-trimethylindol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-3-ium-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cc(-c4ccc5c(c4)c(C)nn5C)cc(N4CCN(C)CC4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)C(C)(C)C(=O)N4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(C)nn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(N3CCN(C)CC3)nn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(c3)c(-c3ccccc3)cn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCn4c(nc[n+]4C(F)(F)F)C3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C41H44ClN5O2S.C35H32ClN3O2S.C34H38ClN5O2S.C32H33ClN2O3S.C30H30ClN3O2S.C27H28ClF3N5O2S/c1-24-19-34-39(37(27-9-12-31(42)13-10-27)36(24)38(26(3)48)49-41(4,5)6)50-40(43-34)30-20-29(21-32(22-30)47-17-15-45(7)16-18-47)28-11-14-35-33(23-28)25(2)44-46(35)8;1-20-16-28-32(30(23-12-14-25(36)15-13-23)29(20)31(21(2)40)41-35(3,4)5)42-34(38-28)24-17-26-27(22-10-8-7-9-11-22)19-39(6)33(26)37-18-24;1-20-18-26-31(29(22-8-11-24(35)12-9-22)28(20)30(21(2)41)42-34(3,4)5)43-33(36-26)23-10-13-27-25(19-23)32(37-39(27)7)40-16-14-38(6)15-17-40;1-17-15-23-28(39-29(34-23)20-11-14-24-22(16-20)32(6,7)30(37)35(24)8)26(19-9-12-21(33)13-10-19)25(17)27(18(2)36)38-31(3,4)5;1-16-14-23-28(37-29(32-23)20-10-13-24-22(15-20)17(2)33-34(24)7)26(19-8-11-21(31)12-9-19)25(16)27(18(3)35)36-30(4,5)6;1-15-12-19-24(39-25(33-19)34-10-11-35-20(13-34)32-14-36(35)27(29,30)31)22(17-6-8-18(28)9-7-17)21(15)23(16(2)37)38-26(3,4)5/h9-14,19-23,38H,15-18H2,1-8H3;7-19,31H,1-6H3;8-13,18-19,30H,14-17H2,1-7H3;9-16,27H,1-8H3;8-15,27H,1-7H3;6-9,12,14,23H,10-11,13H2,1-5H3/q;;;;;+1/t38-;31-;30-;2*27-;23-/m111111/s1
InChIKeyBVUPVGCXTLNWEN-SAWGUTRBSA-N
MW3589.09 g/mol
LogP49.79
Rot. Bonds34

About (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-(1,3-dimethylindazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-phenylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,3,3-trimethylindol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-3-ium-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-(1,3-dimethylindazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-phenylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,3,3-trimethylindol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-3-ium-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 157495670) has the molecular formula C199H205Cl6F3N23O13S6+ and a molecular weight of 3589.09 g/mol. Its IUPAC name is (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-(1,3-dimethylindazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-phenylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,3,3-trimethylindol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-3-ium-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

Compound Name(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-(1,3-dimethylindazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-phenylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,3,3-trimethylindol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-3-ium-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID157495670
Molecular FormulaC199H205Cl6F3N23O13S6+
Molecular Weight3589.09 g/mol
Exact Mass3583.25
IUPAC Name(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-(1,3-dimethylindazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-phenylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,3,3-trimethylindol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-3-ium-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cc(-c4ccc5c(c4)c(C)nn5C)cc(N4CCN(C)CC4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)C(C)(C)C(=O)N4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(C)nn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(N3CCN(C)CC3)nn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(c3)c(-c3ccccc3)cn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCn4c(nc[n+]4C(F)(F)F)C3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C41H44ClN5O2S.C35H32ClN3O2S.C34H38ClN5O2S.C32H33ClN2O3S.C30H30ClN3O2S.C27H28ClF3N5O2S/c1-24-19-34-39(37(27-9-12-31(42)13-10-27)36(24)38(26(3)48)49-41(4,5)6)50-40(43-34)30-20-29(21-32(22-30)47-17-15-45(7)16-18-47)28-11-14-35-33(23-28)25(2)44-46(35)8;1-20-16-28-32(30(23-12-14-25(36)15-13-23)29(20)31(21(2)40)41-35(3,4)5)42-34(38-28)24-17-26-27(22-10-8-7-9-11-22)19-39(6)33(26)37-18-24;1-20-18-26-31(29(22-8-11-24(35)12-9-22)28(20)30(21(2)41)42-34(3,4)5)43-33(36-26)23-10-13-27-25(19-23)32(37-39(27)7)40-16-14-38(6)15-17-40;1-17-15-23-28(39-29(34-23)20-11-14-24-22(16-20)32(6,7)30(37)35(24)8)26(19-9-12-21(33)13-10-19)25(17)27(18(2)36)38-31(3,4)5;1-16-14-23-28(37-29(32-23)20-10-13-24-22(15-20)17(2)33-34(24)7)26(19-8-11-21(31)12-9-19)25(16)27(18(3)35)36-30(4,5)6;1-15-12-19-24(39-25(33-19)34-10-11-35-20(13-34)32-14-36(35)27(29,30)31)22(17-6-8-18(28)9-7-17)21(15)23(16(2)37)38-26(3,4)5/h9-14,19-23,38H,15-18H2,1-8H3;7-19,31H,1-6H3;8-13,18-19,30H,14-17H2,1-7H3;9-16,27H,1-8H3;8-15,27H,1-7H3;6-9,12,14,23H,10-11,13H2,1-5H3/q;;;;;+1/t38-;31-;30-;2*27-;23-/m111111/s1
InChIKeyBVUPVGCXTLNWEN-SAWGUTRBSA-N
XLogP49.79
TPSA364.63 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds34
Heavy Atoms250
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003589.09
LogP ≤ 549.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Analyze (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-(1,3-dimethylindazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-phenylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,3,3-trimethylindol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-3-ium-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-(1,3-dimethylindazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-phenylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,3,3-trimethylindol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-3-ium-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-(1,3-dimethylindazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-phenylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,3,3-trimethylindol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-3-ium-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 157495670) is (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-(1,3-dimethylindazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-phenylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,3,3-trimethylindol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-3-ium-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.
What is the SMILES notation for (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-(1,3-dimethylindazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-phenylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,3,3-trimethylindol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-3-ium-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-(1,3-dimethylindazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-phenylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,3,3-trimethylindol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-3-ium-7-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(-c3cc(-c4ccc5c(c4)c(C)nn5C)cc(N4CCN(C)CC4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)C(C)(C)C(=O)N4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(C)nn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(N3CCN(C)CC3)nn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(c3)c(-c3ccccc3)cn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCn4c(nc[n+]4C(F)(F)F)C3)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-(1,3-dimethylindazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-phenylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,3,3-trimethylindol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-3-ium-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is BVUPVGCXTLNWEN-SAWGUTRBSA-N. The full InChI is InChI=1S/C41H44ClN5O2S.C35H32ClN3O2S.C34H38ClN5O2S.C32H33ClN2O3S.C30H30ClN3O2S.C27H28ClF3N5O2S/c1-24-19-34-39(37(27-9-12-31(42)13-10-27)36(24)38(26(3)48)49-41(4,5)6)50-40(43-34)30-20-29(21-32(22-30)47-17-15-45(7)16-18-47)28-11-14-35-33(23-28)25(2)44-46(35)8;1-20-16-28-32(30(23-12-14-25(36)15-13-23)29(20)31(21(2)40)41-35(3,4)5)42-34(38-28)24-17-26-27(22-10-8-7-9-11-22)19-39(6)33(26)37-18-24;1-20-18-26-31(29(22-8-11-24(35)12-9-22)28(20)30(21(2)41)42-34(3,4)5)43-33(36-26)23-10-13-27-25(19-23)32(37-39(27)7)40-16-14-38(6)15-17-40;1-17-15-23-28(39-29(34-23)20-11-14-24-22(16-20)32(6,7)30(37)35(24)8)26(19-9-12-21(33)13-10-19)25(17)27(18(2)36)38-31(3,4)5;1-16-14-23-28(37-29(32-23)20-10-13-24-22(15-20)17(2)33-34(24)7)26(19-8-11-21(31)12-9-19)25(16)27(18(3)35)36-30(4,5)6;1-15-12-19-24(39-25(33-19)34-10-11-35-20(13-34)32-14-36(35)27(29,30)31)22(17-6-8-18(28)9-7-17)21(15)23(16(2)37)38-26(3,4)5/h9-14,19-23,38H,15-18H2,1-8H3;7-19,31H,1-6H3;8-13,18-19,30H,14-17H2,1-7H3;9-16,27H,1-8H3;8-15,27H,1-7H3;6-9,12,14,23H,10-11,13H2,1-5H3/q;;;;;+1/t38-;31-;30-;2*27-;23-/m111111/s1.
What are the key properties of (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-(1,3-dimethylindazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-phenylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,3,3-trimethylindol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-3-ium-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
(1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-(1,3-dimethylindazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-phenylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,3,3-trimethylindol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-3-ium-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 3589.09 g/mol, XLogP of 49.79, 34 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[7-(4-chlorophenyl)-2-(1,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-(1,3-dimethylindazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-phenylpyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,3,3-trimethylindol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-3-ium-7-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 157495670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).