5-[4-[[(1R)-4-[3-(2-hydroxyethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one

C26H23NO5S — CID 123720904

About 5-[4-[[(1R)-4-[3-(2-hydroxyethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one

5-[4-[[(1R)-4-[3-(2-hydroxyethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one (PubChem CID 123720904) has the molecular formula C26H23NO5S and a molecular weight of 461.54 g/mol. Its IUPAC name is 5-[4-[[(1R)-4-[3-(2-hydroxyethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one.

Molecular Properties

• Compound Name: 5-[4-[[(1R)-4-[3-(2-hydroxyethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one
• PubChem CID: 123720904
• Molecular Formula: C26H23NO5S
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.13
• IUPAC Name: 5-[4-[[(1R)-4-[3-(2-hydroxyethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one
• SMILES: O=C1C=C(c2ccc(O[C@@H]3CCc4c(Oc5cccc(CCO)c5)cccc43)cc2)S(=O)N1
• InChI: InChI=1S/C26H23NO5S/c28-14-13-17-3-1-4-20(15-17)32-23-6-2-5-21-22(23)11-12-24(21)31-19-9-7-18(8-10-19)25-16-26(29)27-33(25)30/h1-10,15-16,24,28H,11-14H2,(H,27,29)/t24-,33?/m1/s1
• InChIKey: MWQTYEDPPNUKLE-HVQYUPJGSA-N
• XLogP: 4.21
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1R)-4-[3-(2-hydroxyethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one?

The IUPAC name of 5-[4-[[(1R)-4-[3-(2-hydroxyethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one (CID 123720904) is 5-[4-[[(1R)-4-[3-(2-hydroxyethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one.

What is the SMILES notation for 5-[4-[[(1R)-4-[3-(2-hydroxyethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one?

The canonical SMILES for 5-[4-[[(1R)-4-[3-(2-hydroxyethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one is O=C1C=C(c2ccc(O[C@@H]3CCc4c(Oc5cccc(CCO)c5)cccc43)cc2)S(=O)N1.

What is the InChIKey of 5-[4-[[(1R)-4-[3-(2-hydroxyethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one?

The InChIKey is MWQTYEDPPNUKLE-HVQYUPJGSA-N. The full InChI is InChI=1S/C26H23NO5S/c28-14-13-17-3-1-4-20(15-17)32-23-6-2-5-21-22(23)11-12-24(21)31-19-9-7-18(8-10-19)25-16-26(29)27-33(25)30/h1-10,15-16,24,28H,11-14H2,(H,27,29)/t24-,33?/m1/s1.

What are the key properties of 5-[4-[[(1R)-4-[3-(2-hydroxyethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one?

5-[4-[[(1R)-4-[3-(2-hydroxyethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one has a molecular weight of 461.54 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(1R)-4-[3-(2-hydroxyethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one is sourced from PubChem (CID 123720904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).