5-[4-[[3-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one

C27H27NO6S — CID 67121839

IUPAC5-[4-[[3-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
SMILESCc1cc(OC[C@H](O)CO)cc(C)c1-c1cccc(COc2ccc(C3=CC(=O)NS3=O)cc2)c1
InChIInChI=1S/C27H27NO6S/c1-17-10-24(34-16-22(30)14-29)11-18(2)27(17)21-5-3-4-19(12-21)15-33-23-8-6-20(7-9-23)25-13-26(31)28-35(25)32/h3-13,22,29-30H,14-16H2,1-2H3,(H,28,31)/t22-,35?/m1/s1
InChIKeyIJQCXIHGBGBKOL-HZSLSTAUSA-N
MW493.58 g/mol
LogP3.42
Rot. Bonds9

About 5-[4-[[3-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one

5-[4-[[3-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one (PubChem CID 67121839) has the molecular formula C27H27NO6S and a molecular weight of 493.58 g/mol. Its IUPAC name is 5-[4-[[3-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one.

Molecular Properties

Compound Name5-[4-[[3-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
PubChem CID67121839
Molecular FormulaC27H27NO6S
Molecular Weight493.58 g/mol
Exact Mass493.16
IUPAC Name5-[4-[[3-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
SMILESCc1cc(OC[C@H](O)CO)cc(C)c1-c1cccc(COc2ccc(C3=CC(=O)NS3=O)cc2)c1
InChIInChI=1S/C27H27NO6S/c1-17-10-24(34-16-22(30)14-29)11-18(2)27(17)21-5-3-4-19(12-21)15-33-23-8-6-20(7-9-23)25-13-26(31)28-35(25)32/h3-13,22,29-30H,14-16H2,1-2H3,(H,28,31)/t22-,35?/m1/s1
InChIKeyIJQCXIHGBGBKOL-HZSLSTAUSA-N
XLogP3.42
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?
The IUPAC name of 5-[4-[[3-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one (CID 67121839) is 5-[4-[[3-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one.
What is the SMILES notation for 5-[4-[[3-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?
The canonical SMILES for 5-[4-[[3-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one is Cc1cc(OC[C@H](O)CO)cc(C)c1-c1cccc(COc2ccc(C3=CC(=O)NS3=O)cc2)c1.
What is the InChIKey of 5-[4-[[3-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?
The InChIKey is IJQCXIHGBGBKOL-HZSLSTAUSA-N. The full InChI is InChI=1S/C27H27NO6S/c1-17-10-24(34-16-22(30)14-29)11-18(2)27(17)21-5-3-4-19(12-21)15-33-23-8-6-20(7-9-23)25-13-26(31)28-35(25)32/h3-13,22,29-30H,14-16H2,1-2H3,(H,28,31)/t22-,35?/m1/s1.
What are the key properties of 5-[4-[[3-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?
5-[4-[[3-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one has a molecular weight of 493.58 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one is sourced from PubChem (CID 67121839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).