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

C24H27N3O3S — CID 91303393

IUPAC2-[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
SMILESC[C@H]1[C@H](C=Cc2ccc(-c3ccccc3C#N)cn2)[C@H]2[C@@H](C[C@@H]1C)S(=O)(=O)N[C@@H]2CO
InChIInChI=1S/C24H27N3O3S/c1-15-11-23-24(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/h3-10,13,15-16,20,22-24,27-28H,11,14H2,1-2H3/t15-,16+,20-,22+,23+,24+/m0/s1
InChIKeyPOCAQFCVNGFSFQ-QVXYQRBLSA-N
MW437.57 g/mol
LogP3.20
Rot. Bonds4

About 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

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 (PubChem CID 91303393) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID91303393
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name2-[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
SMILESC[C@H]1[C@H](C=Cc2ccc(-c3ccccc3C#N)cn2)[C@H]2[C@@H](C[C@@H]1C)S(=O)(=O)N[C@@H]2CO
InChIInChI=1S/C24H27N3O3S/c1-15-11-23-24(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/h3-10,13,15-16,20,22-24,27-28H,11,14H2,1-2H3/t15-,16+,20-,22+,23+,24+/m0/s1
InChIKeyPOCAQFCVNGFSFQ-QVXYQRBLSA-N
XLogP3.20
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-[(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-[(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-[(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)-5-hydroxy-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 23652260
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
CID 59706668
CID 59706668
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-[(3R,3aR,4S,5S,7aR)-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-6,6-difluoro-3,5-dimethyl-1,1-dioxo-2,3,3a,4,5,7-hexahydro-1,2-benzothiazol-7a-yl]acetic acid
CID 121284279

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1[C@H](C=Cc2ccc(-c3ccccc3C#N)cn2)[C@H]2[C@@H](C[C@@H]1C)S(=O)(=O)N[C@@H]2CO.
What is the InChIKey of 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?
The InChIKey is POCAQFCVNGFSFQ-QVXYQRBLSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-15-11-23-24(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/h3-10,13,15-16,20,22-24,27-28H,11,14H2,1-2H3/t15-,16+,20-,22+,23+,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 437.57 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91303393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).