1-[(5R)-6,6-difluoro-3,5-dimethyl-1-oxo-3,3a,4,5,7,7a-hexahydro-1,2-benzothiazol-2-yl]ethanone;2-(6-ethenyl-3-pyridinyl)benzonitrile

C25H27F2N3O2S — CID 145064486

IUPAC1-[(5R)-6,6-difluoro-3,5-dimethyl-1-oxo-3,3a,4,5,7,7a-hexahydro-1,2-benzothiazol-2-yl]ethanone;2-(6-ethenyl-3-pyridinyl)benzonitrile
SMILESC=Cc1ccc(-c2ccccc2C#N)cn1.CC(=O)N1C(C)C2C[C@@H](C)C(F)(F)CC2S1=O
InChIInChI=1S/C14H10N2.C11H17F2NO2S/c1-2-13-8-7-12(10-16-13)14-6-4-3-5-11(14)9-15;1-6-4-9-7(2)14(8(3)15)17(16)10(9)5-11(6,12)13/h2-8,10H,1H2;6-7,9-10H,4-5H2,1-3H3/t;6-,7?,9?,10?,17?/m.1/s1
InChIKeyXFCWSLZZCMMJKF-VHBWHMEWSA-N
MW471.57 g/mol
LogP5.21
Rot. Bonds2

About 1-[(5R)-6,6-difluoro-3,5-dimethyl-1-oxo-3,3a,4,5,7,7a-hexahydro-1,2-benzothiazol-2-yl]ethanone;2-(6-ethenyl-3-pyridinyl)benzonitrile

1-[(5R)-6,6-difluoro-3,5-dimethyl-1-oxo-3,3a,4,5,7,7a-hexahydro-1,2-benzothiazol-2-yl]ethanone;2-(6-ethenyl-3-pyridinyl)benzonitrile (PubChem CID 145064486) has the molecular formula C25H27F2N3O2S and a molecular weight of 471.57 g/mol. Its IUPAC name is 1-[(5R)-6,6-difluoro-3,5-dimethyl-1-oxo-3,3a,4,5,7,7a-hexahydro-1,2-benzothiazol-2-yl]ethanone;2-(6-ethenyl-3-pyridinyl)benzonitrile.

Molecular Properties

Compound Name1-[(5R)-6,6-difluoro-3,5-dimethyl-1-oxo-3,3a,4,5,7,7a-hexahydro-1,2-benzothiazol-2-yl]ethanone;2-(6-ethenyl-3-pyridinyl)benzonitrile
PubChem CID145064486
Molecular FormulaC25H27F2N3O2S
Molecular Weight471.57 g/mol
Exact Mass471.18
IUPAC Name1-[(5R)-6,6-difluoro-3,5-dimethyl-1-oxo-3,3a,4,5,7,7a-hexahydro-1,2-benzothiazol-2-yl]ethanone;2-(6-ethenyl-3-pyridinyl)benzonitrile
SMILESC=Cc1ccc(-c2ccccc2C#N)cn1.CC(=O)N1C(C)C2C[C@@H](C)C(F)(F)CC2S1=O
InChIInChI=1S/C14H10N2.C11H17F2NO2S/c1-2-13-8-7-12(10-16-13)14-6-4-3-5-11(14)9-15;1-6-4-9-7(2)14(8(3)15)17(16)10(9)5-11(6,12)13/h2-8,10H,1H2;6-7,9-10H,4-5H2,1-3H3/t;6-,7?,9?,10?,17?/m.1/s1
InChIKeyXFCWSLZZCMMJKF-VHBWHMEWSA-N
XLogP5.21
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.57
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(5R)-6,6-difluoro-3,5-dimethyl-1-oxo-3,3a,4,5,7,7a-hexahydro-1,2-benzothiazol-2-yl]ethanone;2-(6-ethenyl-3-pyridinyl)benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-ethyl-3-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzothiazole-2-carboxylate;2-(6-ethenyl-3-pyridinyl)benzonitrile
CID 145064467
6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1,2-benzothiazole;3-(6-ethenyl-3-pyridinyl)pyridine-2-carbonitrile
CID 145064483
2-[6-[(E)-2-[(1S,2R,3S)-5-hydroxy-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 23652260
CID 59706668
CID 59706668
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
2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-7a-(2,3-dihydrotetrazol-1-yl)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 130351697
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-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706809
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-[(4S,5R,6S)-5,6-dimethyl-4,5,6,7-tetrahydro-2H-isoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706650
2-[2-amino-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,3-dimethyl-6-oxocyclohexyl]ethanethioic S-acid
CID 143603888
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

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-6,6-difluoro-3,5-dimethyl-1-oxo-3,3a,4,5,7,7a-hexahydro-1,2-benzothiazol-2-yl]ethanone;2-(6-ethenyl-3-pyridinyl)benzonitrile?
The IUPAC name of 1-[(5R)-6,6-difluoro-3,5-dimethyl-1-oxo-3,3a,4,5,7,7a-hexahydro-1,2-benzothiazol-2-yl]ethanone;2-(6-ethenyl-3-pyridinyl)benzonitrile (CID 145064486) is 1-[(5R)-6,6-difluoro-3,5-dimethyl-1-oxo-3,3a,4,5,7,7a-hexahydro-1,2-benzothiazol-2-yl]ethanone;2-(6-ethenyl-3-pyridinyl)benzonitrile.
What is the SMILES notation for 1-[(5R)-6,6-difluoro-3,5-dimethyl-1-oxo-3,3a,4,5,7,7a-hexahydro-1,2-benzothiazol-2-yl]ethanone;2-(6-ethenyl-3-pyridinyl)benzonitrile?
The canonical SMILES for 1-[(5R)-6,6-difluoro-3,5-dimethyl-1-oxo-3,3a,4,5,7,7a-hexahydro-1,2-benzothiazol-2-yl]ethanone;2-(6-ethenyl-3-pyridinyl)benzonitrile is C=Cc1ccc(-c2ccccc2C#N)cn1.CC(=O)N1C(C)C2C[C@@H](C)C(F)(F)CC2S1=O.
What is the InChIKey of 1-[(5R)-6,6-difluoro-3,5-dimethyl-1-oxo-3,3a,4,5,7,7a-hexahydro-1,2-benzothiazol-2-yl]ethanone;2-(6-ethenyl-3-pyridinyl)benzonitrile?
The InChIKey is XFCWSLZZCMMJKF-VHBWHMEWSA-N. The full InChI is InChI=1S/C14H10N2.C11H17F2NO2S/c1-2-13-8-7-12(10-16-13)14-6-4-3-5-11(14)9-15;1-6-4-9-7(2)14(8(3)15)17(16)10(9)5-11(6,12)13/h2-8,10H,1H2;6-7,9-10H,4-5H2,1-3H3/t;6-,7?,9?,10?,17?/m.1/s1.
What are the key properties of 1-[(5R)-6,6-difluoro-3,5-dimethyl-1-oxo-3,3a,4,5,7,7a-hexahydro-1,2-benzothiazol-2-yl]ethanone;2-(6-ethenyl-3-pyridinyl)benzonitrile?
1-[(5R)-6,6-difluoro-3,5-dimethyl-1-oxo-3,3a,4,5,7,7a-hexahydro-1,2-benzothiazol-2-yl]ethanone;2-(6-ethenyl-3-pyridinyl)benzonitrile has a molecular weight of 471.57 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-6,6-difluoro-3,5-dimethyl-1-oxo-3,3a,4,5,7,7a-hexahydro-1,2-benzothiazol-2-yl]ethanone;2-(6-ethenyl-3-pyridinyl)benzonitrile is sourced from PubChem (CID 145064486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).