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

C26H33N3O3S — CID 130338968

IUPAC2-[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
SMILESCC[C@@H]1CC[C@@H]2[C@H]([C@H]1/C=C/c1ccc(-c3ccccc3C#N)cn1)[C@@H](C)N(CCO)S2(O)O
InChIInChI=1S/C26H33N3O3S/c1-3-19-9-13-25-26(18(2)29(14-15-30)33(25,31)32)24(19)12-11-22-10-8-21(17-28-22)23-7-5-4-6-20(23)16-27/h4-8,10-12,17-19,24-26,30-32H,3,9,13-15H2,1-2H3/b12-11+/t18-,19-,24+,25-,26+/m1/s1
InChIKeyXFBQIOCXEXYJAK-ZNGKTOIDSA-N
MW467.64 g/mol
LogP5.42
Rot. Bonds6

About 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

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 (PubChem CID 130338968) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID130338968
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC Name2-[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
SMILESCC[C@@H]1CC[C@@H]2[C@H]([C@H]1/C=C/c1ccc(-c3ccccc3C#N)cn1)[C@@H](C)N(CCO)S2(O)O
InChIInChI=1S/C26H33N3O3S/c1-3-19-9-13-25-26(18(2)29(14-15-30)33(25,31)32)24(19)12-11-22-10-8-21(17-28-22)23-7-5-4-6-20(23)16-27/h4-8,10-12,17-19,24-26,30-32H,3,9,13-15H2,1-2H3/b12-11+/t18-,19-,24+,25-,26+/m1/s1
InChIKeyXFBQIOCXEXYJAK-ZNGKTOIDSA-N
XLogP5.42
TPSA100.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(1S,2R,3S,6R)-6-[[[(3S,4R,5S)-3-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2-formyl-4,5-dimethylcyclohexyl]methylamino]methyl]-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 91564771
2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706809
2-[(1R,2S,3R,4S)-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]-N-[(3S,4R,5S)-3-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,4,5-trimethylcyclohexyl]acetamide
CID 71098626
2-[6-[(E)-2-[(1S,2R,3S)-5-hydroxy-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 23652260
(1S,2R,3S,4R,5S)-3-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-N-[[(2S,3R,4S)-2-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]methyl]-2,4,5-trimethylcyclohexane-1-carboxamide
CID 90705231
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-[(E)-2-[(4S,5R,6S)-5,6-dimethyl-4,5,6,7-tetrahydro-2H-isoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706650
2-[6-[2-[(5S,6R,7S)-6,7-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 91420428
2-[6-[(E)-2-(6,7-dimethyl-5,6,7,8-tetrahydroquinolin-8-yl)ethenyl]-3-pyridinyl]benzonitrile
CID 143653917
2-[6-[(E)-2-[(6S,7R)-6,7-dimethyl-5,6,7,8-tetrahydrocinnolin-8-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 163614899
2-[6-[2-[(5S,6R,7S)-5,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzothiazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 90822369

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1CC[C@@H]2[C@H]([C@H]1/C=C/c1ccc(-c3ccccc3C#N)cn1)[C@@H](C)N(CCO)S2(O)O.
What is the InChIKey of 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?
The InChIKey is XFBQIOCXEXYJAK-ZNGKTOIDSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-3-19-9-13-25-26(18(2)29(14-15-30)33(25,31)32)24(19)12-11-22-10-8-21(17-28-22)23-7-5-4-6-20(23)16-27/h4-8,10-12,17-19,24-26,30-32H,3,9,13-15H2,1-2H3/b12-11+/t18-,19-,24+,25-,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 467.64 g/mol, XLogP of 5.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130338968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).