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

C23H21N3S — CID 25214221

IUPAC2-[6-[(E)-2-[(4S,5R,6S)-5,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
SMILESC[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)c2cnsc2C[C@@H]1C
InChIInChI=1S/C23H21N3S/c1-15-11-23-22(14-26-27-23)20(16(15)2)10-9-19-8-7-18(13-25-19)21-6-4-3-5-17(21)12-24/h3-10,13-16,20H,11H2,1-2H3/b10-9+/t15-,16+,20-/m0/s1
InChIKeyKWMLXMQULSQVNX-DOEPTSLLSA-N
MW371.51 g/mol
LogP5.70
Rot. Bonds3

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

2-[6-[(E)-2-[(4S,5R,6S)-5,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile (PubChem CID 25214221) has the molecular formula C23H21N3S and a molecular weight of 371.51 g/mol. Its IUPAC name is 2-[6-[(E)-2-[(4S,5R,6S)-5,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[6-[(E)-2-[(4S,5R,6S)-5,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
PubChem CID25214221
Molecular FormulaC23H21N3S
Molecular Weight371.51 g/mol
Exact Mass371.15
IUPAC Name2-[6-[(E)-2-[(4S,5R,6S)-5,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
SMILESC[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)c2cnsc2C[C@@H]1C
InChIInChI=1S/C23H21N3S/c1-15-11-23-22(14-26-27-23)20(16(15)2)10-9-19-8-7-18(13-25-19)21-6-4-3-5-17(21)12-24/h3-10,13-16,20H,11H2,1-2H3/b10-9+/t15-,16+,20-/m0/s1
InChIKeyKWMLXMQULSQVNX-DOEPTSLLSA-N
XLogP5.70
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.51
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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-[(E)-2-[(6R)-6,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 163773943
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-tetrahydroisoquinolin-5-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 90999971
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-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-(3-amino-2-aminooxy-5,6-dimethylcyclohex-2-en-1-yl)ethenyl]-3-pyridinyl]benzonitrile
CID 143653912
2-[6-[(E)-2-[(6S,7R)-6,7-dimethyl-5,6,7,8-tetrahydrocinnolin-8-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 163614899
2-[6-[(E)-2-[(1S,2R,3S)-5-hydroxy-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 23652260
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-[(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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(E)-2-[(4S,5R,6S)-5,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The IUPAC name of 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) is 2-[6-[(E)-2-[(4S,5R,6S)-5,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[6-[(E)-2-[(4S,5R,6S)-5,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[6-[(E)-2-[(4S,5R,6S)-5,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile is C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)c2cnsc2C[C@@H]1C.
What is the InChIKey of 2-[6-[(E)-2-[(4S,5R,6S)-5,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The InChIKey is KWMLXMQULSQVNX-DOEPTSLLSA-N. The full InChI is InChI=1S/C23H21N3S/c1-15-11-23-22(14-26-27-23)20(16(15)2)10-9-19-8-7-18(13-25-19)21-6-4-3-5-17(21)12-24/h3-10,13-16,20H,11H2,1-2H3/b10-9+/t15-,16+,20-/m0/s1.
What are the key properties of 2-[6-[(E)-2-[(4S,5R,6S)-5,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
2-[6-[(E)-2-[(4S,5R,6S)-5,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile has a molecular weight of 371.51 g/mol, XLogP of 5.70, 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)-5,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 25214221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).