5-[4-[[(1R)-4-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one

C23H17FN2O2S — CID 123462800

IUPAC5-[4-[[(1R)-4-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one
SMILESO=c1cc(-c2ccc(O[C@@H]3CCc4c(-c5ccc(F)nc5)cccc43)cc2)s[nH]1
InChIInChI=1S/C23H17FN2O2S/c24-22-11-6-15(13-25-22)17-2-1-3-19-18(17)9-10-20(19)28-16-7-4-14(5-8-16)21-12-23(27)26-29-21/h1-8,11-13,20H,9-10H2,(H,26,27)/t20-/m1/s1
InChIKeyVJRPMDBJYCYUGT-HXUWFJFHSA-N
MW404.47 g/mol
LogP5.37
Rot. Bonds4

About 5-[4-[[(1R)-4-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one

5-[4-[[(1R)-4-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one (PubChem CID 123462800) has the molecular formula C23H17FN2O2S and a molecular weight of 404.47 g/mol. Its IUPAC name is 5-[4-[[(1R)-4-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one.

Molecular Properties

Compound Name5-[4-[[(1R)-4-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one
PubChem CID123462800
Molecular FormulaC23H17FN2O2S
Molecular Weight404.47 g/mol
Exact Mass404.10
IUPAC Name5-[4-[[(1R)-4-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one
SMILESO=c1cc(-c2ccc(O[C@@H]3CCc4c(-c5ccc(F)nc5)cccc43)cc2)s[nH]1
InChIInChI=1S/C23H17FN2O2S/c24-22-11-6-15(13-25-22)17-2-1-3-19-18(17)9-10-20(19)28-16-7-4-14(5-8-16)21-12-23(27)26-29-21/h1-8,11-13,20H,9-10H2,(H,26,27)/t20-/m1/s1
InChIKeyVJRPMDBJYCYUGT-HXUWFJFHSA-N
XLogP5.37
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1R)-4-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one?
The IUPAC name of 5-[4-[[(1R)-4-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one (CID 123462800) is 5-[4-[[(1R)-4-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one.
What is the SMILES notation for 5-[4-[[(1R)-4-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one?
The canonical SMILES for 5-[4-[[(1R)-4-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one is O=c1cc(-c2ccc(O[C@@H]3CCc4c(-c5ccc(F)nc5)cccc43)cc2)s[nH]1.
What is the InChIKey of 5-[4-[[(1R)-4-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one?
The InChIKey is VJRPMDBJYCYUGT-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H17FN2O2S/c24-22-11-6-15(13-25-22)17-2-1-3-19-18(17)9-10-20(19)28-16-7-4-14(5-8-16)21-12-23(27)26-29-21/h1-8,11-13,20H,9-10H2,(H,26,27)/t20-/m1/s1.
What are the key properties of 5-[4-[[(1R)-4-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one?
5-[4-[[(1R)-4-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one has a molecular weight of 404.47 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(1R)-4-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one is sourced from PubChem (CID 123462800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).