(1S)-1-[2-(1-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(3-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3H-indol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(3-methylbenzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-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-dimethylbenzimidazol-2-one

C218H217Cl7N24O15S7 — CID 157193317

IUPAC(1S)-1-[2-(1-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(3-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3H-indol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(3-methylbenzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-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-dimethylbenzimidazol-2-one
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)CC=N4)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)n(C)c(=O)n4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)ncn4Cc3ccccc3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4ncn(C)c4c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4ncn(Cc5ccccc5)c4c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cncc(N4CCN(C)CC4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3nccc(N4CCN(C)CC4)n3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/2C35H32ClN3O2S.2C30H34ClN5O2S.C30H30ClN3O3S.C29H28ClN3O2S.C29H27ClN2O2S/c1-21-17-28-33(31(24-11-14-26(36)15-12-24)30(21)32(22(2)40)41-35(3,4)5)42-34(38-28)25-13-16-29-27(18-25)37-20-39(29)19-23-9-7-6-8-10-23;1-21-17-28-33(31(24-11-14-26(36)15-12-24)30(21)32(22(2)40)41-35(3,4)5)42-34(38-28)25-13-16-27-29(18-25)39(20-37-27)19-23-9-7-6-8-10-23;1-18-15-22-28(39-29(34-22)23-16-32-17-24(33-23)36-13-11-35(6)12-14-36)26(20-7-9-21(31)10-8-20)25(18)27(19(2)37)38-30(3,4)5;1-18-17-22-27(39-29(33-22)28-32-12-11-23(34-28)36-15-13-35(6)14-16-36)25(20-7-9-21(31)10-8-20)24(18)26(19(2)37)38-30(3,4)5;1-16-14-21-27(38-28(32-21)19-10-13-22-23(15-19)34(7)29(36)33(22)6)25(18-8-11-20(31)12-9-18)24(16)26(17(2)35)37-30(3,4)5;1-16-13-22-27(36-28(32-22)19-9-12-21-23(14-19)33(6)15-31-21)25(18-7-10-20(30)11-8-18)24(16)26(17(2)34)35-29(3,4)5;1-16-14-23-27(35-28(32-23)20-8-11-22-19(15-20)12-13-31-22)25(18-6-9-21(30)10-7-18)24(16)26(17(2)33)34-29(3,4)5/h2*6-18,20,32H,19H2,1-5H3;7-10,15-17,27H,11-14H2,1-6H3;7-12,17,26H,13-16H2,1-6H3;8-15,26H,1-7H3;7-15,26H,1-6H3;6-11,13-15,26H,12H2,1-5H3/t2*32-;27-;4*26-/m1111111/s1
InChIKeyAPYKZFRSIPGRFW-JCHCVZPRSA-N
MW3885.93 g/mol
LogP55.48
Rot. Bonds41

About (1S)-1-[2-(1-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(3-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3H-indol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(3-methylbenzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-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-dimethylbenzimidazol-2-one

(1S)-1-[2-(1-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(3-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3H-indol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(3-methylbenzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-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-dimethylbenzimidazol-2-one (PubChem CID 157193317) has the molecular formula C218H217Cl7N24O15S7 and a molecular weight of 3885.93 g/mol. Its IUPAC name is (1S)-1-[2-(1-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(3-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3H-indol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(3-methylbenzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-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-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name(1S)-1-[2-(1-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(3-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3H-indol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(3-methylbenzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-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-dimethylbenzimidazol-2-one
PubChem CID157193317
Molecular FormulaC218H217Cl7N24O15S7
Molecular Weight3885.93 g/mol
Exact Mass3879.28
IUPAC Name(1S)-1-[2-(1-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(3-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3H-indol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(3-methylbenzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-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-dimethylbenzimidazol-2-one
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)CC=N4)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)n(C)c(=O)n4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)ncn4Cc3ccccc3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4ncn(C)c4c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4ncn(Cc5ccccc5)c4c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cncc(N4CCN(C)CC4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3nccc(N4CCN(C)CC4)n3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/2C35H32ClN3O2S.2C30H34ClN5O2S.C30H30ClN3O3S.C29H28ClN3O2S.C29H27ClN2O2S/c1-21-17-28-33(31(24-11-14-26(36)15-12-24)30(21)32(22(2)40)41-35(3,4)5)42-34(38-28)25-13-16-29-27(18-25)37-20-39(29)19-23-9-7-6-8-10-23;1-21-17-28-33(31(24-11-14-26(36)15-12-24)30(21)32(22(2)40)41-35(3,4)5)42-34(38-28)25-13-16-27-29(18-25)39(20-37-27)19-23-9-7-6-8-10-23;1-18-15-22-28(39-29(34-22)23-16-32-17-24(33-23)36-13-11-35(6)12-14-36)26(20-7-9-21(31)10-8-20)25(18)27(19(2)37)38-30(3,4)5;1-18-17-22-27(39-29(33-22)28-32-12-11-23(34-28)36-15-13-35(6)14-16-36)25(20-7-9-21(31)10-8-20)24(18)26(19(2)37)38-30(3,4)5;1-16-14-21-27(38-28(32-21)19-10-13-22-23(15-19)34(7)29(36)33(22)6)25(18-8-11-20(31)12-9-18)24(16)26(17(2)35)37-30(3,4)5;1-16-13-22-27(36-28(32-22)19-9-12-21-23(14-19)33(6)15-31-21)25(18-7-10-20(30)11-8-18)24(16)26(17(2)34)35-29(3,4)5;1-16-14-23-27(35-28(32-23)20-8-11-22-19(15-20)12-13-31-22)25(18-6-9-21(30)10-7-18)24(16)26(17(2)33)34-29(3,4)5/h2*6-18,20,32H,19H2,1-5H3;7-10,15-17,27H,11-14H2,1-6H3;7-12,17,26H,13-16H2,1-6H3;8-15,26H,1-7H3;7-15,26H,1-6H3;6-11,13-15,26H,12H2,1-5H3/t2*32-;27-;4*26-/m1111111/s1
InChIKeyAPYKZFRSIPGRFW-JCHCVZPRSA-N
XLogP55.48
TPSA431.60 Ų
H-Bond Donors
H-Bond Acceptors46
Rotatable Bonds41
Heavy Atoms271
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003885.93
LogP ≤ 555.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1046

Analyze (1S)-1-[2-(1-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(3-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3H-indol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(3-methylbenzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-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-dimethylbenzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(1-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(3-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3H-indol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(3-methylbenzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-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-dimethylbenzimidazol-2-one?
The IUPAC name of (1S)-1-[2-(1-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(3-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3H-indol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(3-methylbenzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-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-dimethylbenzimidazol-2-one (CID 157193317) is (1S)-1-[2-(1-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(3-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3H-indol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(3-methylbenzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-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-dimethylbenzimidazol-2-one.
What is the SMILES notation for (1S)-1-[2-(1-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(3-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3H-indol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(3-methylbenzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-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-dimethylbenzimidazol-2-one?
The canonical SMILES for (1S)-1-[2-(1-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(3-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3H-indol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(3-methylbenzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-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-dimethylbenzimidazol-2-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)CC=N4)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)n(C)c(=O)n4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)ncn4Cc3ccccc3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4ncn(C)c4c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4ncn(Cc5ccccc5)c4c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cncc(N4CCN(C)CC4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3nccc(N4CCN(C)CC4)n3)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-[2-(1-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(3-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3H-indol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(3-methylbenzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-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-dimethylbenzimidazol-2-one?
The InChIKey is APYKZFRSIPGRFW-JCHCVZPRSA-N. The full InChI is InChI=1S/2C35H32ClN3O2S.2C30H34ClN5O2S.C30H30ClN3O3S.C29H28ClN3O2S.C29H27ClN2O2S/c1-21-17-28-33(31(24-11-14-26(36)15-12-24)30(21)32(22(2)40)41-35(3,4)5)42-34(38-28)25-13-16-29-27(18-25)37-20-39(29)19-23-9-7-6-8-10-23;1-21-17-28-33(31(24-11-14-26(36)15-12-24)30(21)32(22(2)40)41-35(3,4)5)42-34(38-28)25-13-16-27-29(18-25)39(20-37-27)19-23-9-7-6-8-10-23;1-18-15-22-28(39-29(34-22)23-16-32-17-24(33-23)36-13-11-35(6)12-14-36)26(20-7-9-21(31)10-8-20)25(18)27(19(2)37)38-30(3,4)5;1-18-17-22-27(39-29(33-22)28-32-12-11-23(34-28)36-15-13-35(6)14-16-36)25(20-7-9-21(31)10-8-20)24(18)26(19(2)37)38-30(3,4)5;1-16-14-21-27(38-28(32-21)19-10-13-22-23(15-19)34(7)29(36)33(22)6)25(18-8-11-20(31)12-9-18)24(16)26(17(2)35)37-30(3,4)5;1-16-13-22-27(36-28(32-22)19-9-12-21-23(14-19)33(6)15-31-21)25(18-7-10-20(30)11-8-18)24(16)26(17(2)34)35-29(3,4)5;1-16-14-23-27(35-28(32-23)20-8-11-22-19(15-20)12-13-31-22)25(18-6-9-21(30)10-7-18)24(16)26(17(2)33)34-29(3,4)5/h2*6-18,20,32H,19H2,1-5H3;7-10,15-17,27H,11-14H2,1-6H3;7-12,17,26H,13-16H2,1-6H3;8-15,26H,1-7H3;7-15,26H,1-6H3;6-11,13-15,26H,12H2,1-5H3/t2*32-;27-;4*26-/m1111111/s1.
What are the key properties of (1S)-1-[2-(1-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(3-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3H-indol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(3-methylbenzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-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-dimethylbenzimidazol-2-one?
(1S)-1-[2-(1-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(3-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3H-indol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(3-methylbenzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-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-dimethylbenzimidazol-2-one has a molecular weight of 3885.93 g/mol, XLogP of 55.48, 41 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(1-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(3-benzylbenzimidazol-5-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-(3H-indol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(3-methylbenzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-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-dimethylbenzimidazol-2-one is sourced from PubChem (CID 157193317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).