2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aS,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-1,3,5,6-tetramethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile

C123H136N14O12S3 — CID 158700735

IUPAC2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aS,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-1,3,5,6-tetramethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
SMILESCC1C[C@@H]2[C@H]([C@@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@@H]1C)[C@@H](CO)NS2(=O)=O.CC1C[C@H]2C(=O)N[C@H](CO)[C@H]2[C@@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]1C.C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@@H](C)S(=O)(=O)N[C@@H]2C[C@@H]1C.C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@H]2[C@@H](C[C@@H]1C)N(C)S(=O)(=O)[C@@H]2C.C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@H]2[C@@H](C[C@@H]1C)OC(=O)[C@@H]2CO
InChIInChI=1S/C25H29N3O2S.C25H27N3O2.C25H26N2O3.C24H27N3O3S.C24H27N3O2S/c1-16-13-24-25(18(3)31(29,30)28(24)4)22(17(16)2)12-11-21-10-9-20(15-27-21)23-8-6-5-7-19(23)14-26;1-15-11-22-24(23(14-29)28-25(22)30)20(16(15)2)10-9-19-8-7-18(13-27-19)21-6-4-3-5-17(21)12-26;1-15-11-23-24(22(14-28)25(29)30-23)20(16(15)2)10-9-19-8-7-18(13-27-19)21-6-4-3-5-17(21)12-26;1-15-11-23-24(22(14-28)27-31(23,29)30)20(16(15)2)10-9-19-8-7-18(13-26-19)21-6-4-3-5-17(21)12-25;1-15-12-23-24(17(3)30(28,29)27-23)21(16(15)2)11-10-20-9-8-19(14-26-20)22-7-5-4-6-18(22)13-25/h5-12,15-18,22,24-25H,13H2,1-4H3;3-10,13,15-16,20,22-24,29H,11,14H2,1-2H3,(H,28,30);3-10,13,15-16,20,22-24,28H,11,14H2,1-2H3;3-10,13,15-16,20,22-24,27-28H,11,14H2,1-2H3;4-11,14-17,21,23-24,27H,12H2,1-3H3/b12-11+;3*10-9+;11-10+/t16-,17+,18+,22-,24+,25-;15?,16-,20+,22-,23-,24+;15-,16+,20-,22+,23+,24+;15?,16-,20+,22-,23-,24-;15-,16+,17+,21-,23+,24-/m01010/s1
InChIKeyIHMZBYSQOMYEQV-IBBIDPAZSA-N
MW2098.73 g/mol
LogP19.73
Rot. Bonds18

About 2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aS,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-1,3,5,6-tetramethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile

2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aS,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-1,3,5,6-tetramethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile (PubChem CID 158700735) has the molecular formula C123H136N14O12S3 and a molecular weight of 2098.73 g/mol. Its IUPAC name is 2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aS,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-1,3,5,6-tetramethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aS,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-1,3,5,6-tetramethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
PubChem CID158700735
Molecular FormulaC123H136N14O12S3
Molecular Weight2098.73 g/mol
Exact Mass2096.96
IUPAC Name2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aS,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-1,3,5,6-tetramethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
SMILESCC1C[C@@H]2[C@H]([C@@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@@H]1C)[C@@H](CO)NS2(=O)=O.CC1C[C@H]2C(=O)N[C@H](CO)[C@H]2[C@@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]1C.C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@@H](C)S(=O)(=O)N[C@@H]2C[C@@H]1C.C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@H]2[C@@H](C[C@@H]1C)N(C)S(=O)(=O)[C@@H]2C.C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@H]2[C@@H](C[C@@H]1C)OC(=O)[C@@H]2CO
InChIInChI=1S/C25H29N3O2S.C25H27N3O2.C25H26N2O3.C24H27N3O3S.C24H27N3O2S/c1-16-13-24-25(18(3)31(29,30)28(24)4)22(17(16)2)12-11-21-10-9-20(15-27-21)23-8-6-5-7-19(23)14-26;1-15-11-22-24(23(14-29)28-25(22)30)20(16(15)2)10-9-19-8-7-18(13-27-19)21-6-4-3-5-17(21)12-26;1-15-11-23-24(22(14-28)25(29)30-23)20(16(15)2)10-9-19-8-7-18(13-27-19)21-6-4-3-5-17(21)12-26;1-15-11-23-24(22(14-28)27-31(23,29)30)20(16(15)2)10-9-19-8-7-18(13-26-19)21-6-4-3-5-17(21)12-25;1-15-12-23-24(17(3)30(28,29)27-23)21(16(15)2)11-10-20-9-8-19(14-26-20)22-7-5-4-6-18(22)13-25/h5-12,15-18,22,24-25H,13H2,1-4H3;3-10,13,15-16,20,22-24,29H,11,14H2,1-2H3,(H,28,30);3-10,13,15-16,20,22-24,28H,11,14H2,1-2H3;3-10,13,15-16,20,22-24,27-28H,11,14H2,1-2H3;4-11,14-17,21,23-24,27H,12H2,1-3H3/b12-11+;3*10-9+;11-10+/t16-,17+,18+,22-,24+,25-;15?,16-,20+,22-,23-,24+;15-,16+,20-,22+,23+,24+;15?,16-,20+,22-,23-,24-;15-,16+,17+,21-,23+,24-/m01010/s1
InChIKeyIHMZBYSQOMYEQV-IBBIDPAZSA-N
XLogP19.73
TPSA429.21 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002098.73
LogP ≤ 519.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze 2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aS,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-1,3,5,6-tetramethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-1,3,5,6-tetramethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aR,4S,5R,6S,7aR)-1,3,5,6-tetramethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 159569463
2-[6-[2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 91303393
2-[6-[2-[(3aS,5S,6R,7S,7aR)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 91065803
2-[6-[(E)-2-[(3aR,5S,6R,7S,7aS)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706822
2-[6-[(E)-2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706681
2-[6-[2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 91441594
2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706809
2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-1,2,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aR,4S,5R,6S,7aS)-1,5,6-trimethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 160735704
ethyl N-[(3S,3aR,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-(hydroxymethyl)-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate;ethyl N-[(3S,3aR,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-(hydroxymethyl)-1-methyl-2-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f]indol-7-yl]carbamate;ethyl N-[(3S,3aR,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-(hydroxymethyl)-2-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-7-yl]carbamate;ethyl N-[(3S,3aR,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-(hydroxymethyl)-2-oxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]indol-7-yl]carbamate
CID 160833783
2-[6-[(E)-2-[(3R,3aR,4R,5R,7aR)-5-ethyl-1,1-dihydroxy-2-(2-hydroxyethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 130338968
2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 90947218
CID 59706668
CID 59706668

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aS,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-1,3,5,6-tetramethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aS,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-1,3,5,6-tetramethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile (CID 158700735) is 2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aS,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-1,3,5,6-tetramethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aS,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-1,3,5,6-tetramethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aS,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-1,3,5,6-tetramethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile is CC1C[C@@H]2[C@H]([C@@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@@H]1C)[C@@H](CO)NS2(=O)=O.CC1C[C@H]2C(=O)N[C@H](CO)[C@H]2[C@@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]1C.C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@@H](C)S(=O)(=O)N[C@@H]2C[C@@H]1C.C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@H]2[C@@H](C[C@@H]1C)N(C)S(=O)(=O)[C@@H]2C.C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@H]2[C@@H](C[C@@H]1C)OC(=O)[C@@H]2CO.
What is the InChIKey of 2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aS,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-1,3,5,6-tetramethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The InChIKey is IHMZBYSQOMYEQV-IBBIDPAZSA-N. The full InChI is InChI=1S/C25H29N3O2S.C25H27N3O2.C25H26N2O3.C24H27N3O3S.C24H27N3O2S/c1-16-13-24-25(18(3)31(29,30)28(24)4)22(17(16)2)12-11-21-10-9-20(15-27-21)23-8-6-5-7-19(23)14-26;1-15-11-22-24(23(14-29)28-25(22)30)20(16(15)2)10-9-19-8-7-18(13-27-19)21-6-4-3-5-17(21)12-26;1-15-11-23-24(22(14-28)25(29)30-23)20(16(15)2)10-9-19-8-7-18(13-27-19)21-6-4-3-5-17(21)12-26;1-15-11-23-24(22(14-28)27-31(23,29)30)20(16(15)2)10-9-19-8-7-18(13-26-19)21-6-4-3-5-17(21)12-25;1-15-12-23-24(17(3)30(28,29)27-23)21(16(15)2)11-10-20-9-8-19(14-26-20)22-7-5-4-6-18(22)13-25/h5-12,15-18,22,24-25H,13H2,1-4H3;3-10,13,15-16,20,22-24,29H,11,14H2,1-2H3,(H,28,30);3-10,13,15-16,20,22-24,28H,11,14H2,1-2H3;3-10,13,15-16,20,22-24,27-28H,11,14H2,1-2H3;4-11,14-17,21,23-24,27H,12H2,1-3H3/b12-11+;3*10-9+;11-10+/t16-,17+,18+,22-,24+,25-;15?,16-,20+,22-,23-,24+;15-,16+,20-,22+,23+,24+;15?,16-,20+,22-,23-,24-;15-,16+,17+,21-,23+,24-/m01010/s1.
What are the key properties of 2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aS,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-1,3,5,6-tetramethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aS,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-1,3,5,6-tetramethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile has a molecular weight of 2098.73 g/mol, XLogP of 19.73, 18 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3S,3aS,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-1,3,5,6-tetramethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 158700735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).