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

C75H85N9O5S2 — CID 159569463

About 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

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 (PubChem CID 159569463) has the molecular formula C75H85N9O5S2 and a molecular weight of 1256.70 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159569463
• Molecular Formula: C75H85N9O5S2
• Molecular Weight: 1256.70 g/mol
• Exact Mass: 1255.61
• IUPAC Name: 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
• SMILES: CC1C[C@@H]2[C@H]([C@@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@@H]1C)[C@@H](C)C(=O)N2C.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
• InChI: InChI=1S/C26H29N3O.C25H29N3O2S.C24H27N3O2S/c1-16-13-24-25(18(3)26(30)29(24)4)22(17(16)2)12-11-21-10-9-20(15-28-21)23-8-6-5-7-19(23)14-27;1-16-13-24-25(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;1-15-12-23-24(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;5-12,15-18,22,24-25H,13H2,1-4H3;4-11,14-17,21,23-24,27H,12H2,1-3H3/b2*12-11+;11-10+/t16?,17-,18-,22+,24-,25+;16-,17+,18+,22-,24+,25-;15-,16+,17+,21-,23+,24-/m100/s1
• InChIKey: MHQAFWPLJZYXHS-YHINEHDZSA-N
• XLogP: 13.82
• TPSA: 213.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.70
LogP ≤ 5	13.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1C[C@@H]2[C@H]([C@@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@@H]1C)[C@@H](C)C(=O)N2C.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.

What is the InChIKey of 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?

The InChIKey is MHQAFWPLJZYXHS-YHINEHDZSA-N. The full InChI is InChI=1S/C26H29N3O.C25H29N3O2S.C24H27N3O2S/c1-16-13-24-25(18(3)26(30)29(24)4)22(17(16)2)12-11-21-10-9-20(15-28-21)23-8-6-5-7-19(23)14-27;1-16-13-24-25(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;1-15-12-23-24(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;5-12,15-18,22,24-25H,13H2,1-4H3;4-11,14-17,21,23-24,27H,12H2,1-3H3/b2*12-11+;11-10+/t16?,17-,18-,22+,24-,25+;16-,17+,18+,22-,24+,25-;15-,16+,17+,21-,23+,24-/m100/s1.

What are the key properties of 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?

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 has a molecular weight of 1256.70 g/mol, XLogP of 13.82, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159569463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).