2-[6-[(E)-2-[(4S,5R,6S)-4,5,6-trimethyl-6,7-dihydro-5H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile

C24H23N3S — CID 163482130

IUPAC2-[6-[(E)-2-[(4S,5R,6S)-4,5,6-trimethyl-6,7-dihydro-5H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
SMILESC[C@@H]1[C@@H](C)Cc2nscc2[C@@]1(C)/C=C/c1ccc(-c2ccccc2C#N)cn1
InChIInChI=1S/C24H23N3S/c1-16-12-23-22(15-28-27-23)24(3,17(16)2)11-10-20-9-8-19(14-26-20)21-7-5-4-6-18(21)13-25/h4-11,14-17H,12H2,1-3H3/b11-10+/t16-,17+,24-/m0/s1
InChIKeyCFLRQPRGOQOYKM-KMJJJXSNSA-N
MW385.54 g/mol
LogP5.88
Rot. Bonds3

About 2-[6-[(E)-2-[(4S,5R,6S)-4,5,6-trimethyl-6,7-dihydro-5H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile

2-[6-[(E)-2-[(4S,5R,6S)-4,5,6-trimethyl-6,7-dihydro-5H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile (PubChem CID 163482130) has the molecular formula C24H23N3S and a molecular weight of 385.54 g/mol. Its IUPAC name is 2-[6-[(E)-2-[(4S,5R,6S)-4,5,6-trimethyl-6,7-dihydro-5H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[6-[(E)-2-[(4S,5R,6S)-4,5,6-trimethyl-6,7-dihydro-5H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
PubChem CID163482130
Molecular FormulaC24H23N3S
Molecular Weight385.54 g/mol
Exact Mass385.16
IUPAC Name2-[6-[(E)-2-[(4S,5R,6S)-4,5,6-trimethyl-6,7-dihydro-5H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
SMILESC[C@@H]1[C@@H](C)Cc2nscc2[C@@]1(C)/C=C/c1ccc(-c2ccccc2C#N)cn1
InChIInChI=1S/C24H23N3S/c1-16-12-23-22(15-28-27-23)24(3,17(16)2)11-10-20-9-8-19(14-26-20)21-7-5-4-6-18(21)13-25/h4-11,14-17H,12H2,1-3H3/b11-10+/t16-,17+,24-/m0/s1
InChIKeyCFLRQPRGOQOYKM-KMJJJXSNSA-N
XLogP5.88
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.54
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[6-[(E)-2-[(4S,5R,6S)-4,5,6-trimethyl-6,7-dihydro-5H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile with MolForge

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Related Compounds

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-[(1S,2R,3S)-5-hydroxy-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 23652260
2-[6-[(E)-2-[(6R)-6,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 163773943
2-[2-amino-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,3-dimethyl-6-oxocyclohexyl]ethanethioic S-acid
CID 143603888
2-[6-[(E)-2-[(4S,5R,6S)-5,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 25214221
2-[6-[(E)-2-(3-amino-2-aminooxy-5,6-dimethylcyclohex-2-en-1-yl)ethenyl]-3-pyridinyl]benzonitrile
CID 143653912
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
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
2-[6-[(E)-2-(6,7-dimethyl-5,6,7,8-tetrahydroquinolin-8-yl)ethenyl]-3-pyridinyl]benzonitrile
CID 143653917
2-[6-[(E)-2-(5,6-dimethyl-4,5,6,7-tetrahydro-1H-indol-4-yl)ethenyl]-3-pyridinyl]benzonitrile
CID 143653815
2-[6-[2-[(5S,6R,7S)-6,7-dimethyl-5,6,7,8-tetrahydroisoquinolin-5-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 90999971
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(E)-2-[(4S,5R,6S)-4,5,6-trimethyl-6,7-dihydro-5H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[6-[(E)-2-[(4S,5R,6S)-4,5,6-trimethyl-6,7-dihydro-5H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile (CID 163482130) is 2-[6-[(E)-2-[(4S,5R,6S)-4,5,6-trimethyl-6,7-dihydro-5H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[6-[(E)-2-[(4S,5R,6S)-4,5,6-trimethyl-6,7-dihydro-5H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[6-[(E)-2-[(4S,5R,6S)-4,5,6-trimethyl-6,7-dihydro-5H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile is C[C@@H]1[C@@H](C)Cc2nscc2[C@@]1(C)/C=C/c1ccc(-c2ccccc2C#N)cn1.
What is the InChIKey of 2-[6-[(E)-2-[(4S,5R,6S)-4,5,6-trimethyl-6,7-dihydro-5H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The InChIKey is CFLRQPRGOQOYKM-KMJJJXSNSA-N. The full InChI is InChI=1S/C24H23N3S/c1-16-12-23-22(15-28-27-23)24(3,17(16)2)11-10-20-9-8-19(14-26-20)21-7-5-4-6-18(21)13-25/h4-11,14-17H,12H2,1-3H3/b11-10+/t16-,17+,24-/m0/s1.
What are the key properties of 2-[6-[(E)-2-[(4S,5R,6S)-4,5,6-trimethyl-6,7-dihydro-5H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
2-[6-[(E)-2-[(4S,5R,6S)-4,5,6-trimethyl-6,7-dihydro-5H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile has a molecular weight of 385.54 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(E)-2-[(4S,5R,6S)-4,5,6-trimethyl-6,7-dihydro-5H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 163482130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).