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

C24H28F3N3O3S — CID 130339014

IUPAC2-[(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
SMILESC[C@H]1NS(O)(O)[C@]2(CC(N)=O)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIInChI=1S/C24H28F3N3O3S/c1-14-20(9-8-19-7-6-17(12-29-19)16-4-3-5-18(25)10-16)22-15(2)30-34(32,33)23(22,11-21(28)31)13-24(14,26)27/h3-10,12,14-15,20,22,30,32-33H,11,13H2,1-2H3,(H2,28,31)/b9-8+/t14-,15+,20-,22-,23+/m0/s1
InChIKeyKQCSIYLXANAGJB-IWDGULMHSA-N
MW495.57 g/mol
LogP5.08
Rot. Bonds5

About 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

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 (PubChem CID 130339014) has the molecular formula C24H28F3N3O3S and a molecular weight of 495.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID130339014
Molecular FormulaC24H28F3N3O3S
Molecular Weight495.57 g/mol
Exact Mass495.18
IUPAC Name2-[(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
SMILESC[C@H]1NS(O)(O)[C@]2(CC(N)=O)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIInChI=1S/C24H28F3N3O3S/c1-14-20(9-8-19-7-6-17(12-29-19)16-4-3-5-18(25)10-16)22-15(2)30-34(32,33)23(22,11-21(28)31)13-24(14,26)27/h3-10,12,14-15,20,22,30,32-33H,11,13H2,1-2H3,(H2,28,31)/b9-8+/t14-,15+,20-,22-,23+/m0/s1
InChIKeyKQCSIYLXANAGJB-IWDGULMHSA-N
XLogP5.08
TPSA108.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1NS(O)(O)[C@]2(CC(N)=O)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12.
What is the InChIKey of 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?
The InChIKey is KQCSIYLXANAGJB-IWDGULMHSA-N. The full InChI is InChI=1S/C24H28F3N3O3S/c1-14-20(9-8-19-7-6-17(12-29-19)16-4-3-5-18(25)10-16)22-15(2)30-34(32,33)23(22,11-21(28)31)13-24(14,26)27/h3-10,12,14-15,20,22,30,32-33H,11,13H2,1-2H3,(H2,28,31)/b9-8+/t14-,15+,20-,22-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 495.57 g/mol, XLogP of 5.08, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130339014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).