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

C25H25F2N3O4S — CID 121284279

IUPAC2-[(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
SMILESC[C@H]1NS(=O)(=O)[C@]2(CC(=O)O)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@H]12
InChIInChI=1S/C25H25F2N3O4S/c1-15-20(10-9-19-8-7-18(13-29-19)21-6-4-3-5-17(21)12-28)23-16(2)30-35(33,34)24(23,11-22(31)32)14-25(15,26)27/h3-10,13,15-16,20,23,30H,11,14H2,1-2H3,(H,31,32)/b10-9+/t15-,16+,20-,23-,24+/m0/s1
InChIKeyCVUIXNVBLACOTL-ASXUSFGFSA-N
MW501.56 g/mol
LogP4.08
Rot. Bonds5

About 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

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 (PubChem CID 121284279) has the molecular formula C25H25F2N3O4S and a molecular weight of 501.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID121284279
Molecular FormulaC25H25F2N3O4S
Molecular Weight501.56 g/mol
Exact Mass501.15
IUPAC Name2-[(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
SMILESC[C@H]1NS(=O)(=O)[C@]2(CC(=O)O)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@H]12
InChIInChI=1S/C25H25F2N3O4S/c1-15-20(10-9-19-8-7-18(13-29-19)21-6-4-3-5-17(21)12-28)23-16(2)30-35(33,34)24(23,11-22(31)32)14-25(15,26)27/h3-10,13,15-16,20,23,30H,11,14H2,1-2H3,(H,31,32)/b10-9+/t15-,16+,20-,23-,24+/m0/s1
InChIKeyCVUIXNVBLACOTL-ASXUSFGFSA-N
XLogP4.08
TPSA120.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

N-[(1R,3aS,6S,7R,7aS)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-4-fluorobenzamide
CID 121335759
2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-7a-(pyrimidin-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 121335746
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-[(3R,3aS,4R,5S,7aR)-7a-(3-tert-butyl-1H-pyrazol-5-yl)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 154056578
2-[6-[(E)-2-[(3R,4R,7aS)-6,6-difluoro-3,5-dimethyl-7a-(1,3-oxazol-4-ylmethylamino)-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 127053974
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-[(3R,3aR,4S,5S,7aR)-6,6-difluoro-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dihydroxy-3,5-dimethyl-2,3,3a,4,5,7-hexahydro-1,2-benzothiazol-7a-yl]acetamide
CID 130339014
2-[(4R,4aR,5R,6S,8aR)-5-[(E)-2-[5-(2-cyano-3-pyridinyl)-2-pyridinyl]ethenyl]-7,7-difluoro-2-hydroxy-4,6-dimethyl-3,4,4a,5,6,8-hexahydro-2H-benzo[e][1,3]oxazin-8a-yl]acetamide
CID 121291849
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,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-[(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
CID 59706668
CID 59706668

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1NS(=O)(=O)[C@]2(CC(=O)O)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@H]12.
What is the InChIKey of 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?
The InChIKey is CVUIXNVBLACOTL-ASXUSFGFSA-N. The full InChI is InChI=1S/C25H25F2N3O4S/c1-15-20(10-9-19-8-7-18(13-29-19)21-6-4-3-5-17(21)12-28)23-16(2)30-35(33,34)24(23,11-22(31)32)14-25(15,26)27/h3-10,13,15-16,20,23,30H,11,14H2,1-2H3,(H,31,32)/b10-9+/t15-,16+,20-,23-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 501.56 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121284279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).