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

C29H31NO5S — CID 67986881

IUPAC5-[4-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
SMILESCc1cc(OCC[C@@H](C)O)cc(C)c1-c1cccc(COc2ccc(C3=CC(=O)NS3=O)cc2)c1C
InChIInChI=1S/C29H31NO5S/c1-18-14-25(34-13-12-20(3)31)15-19(2)29(18)26-7-5-6-23(21(26)4)17-35-24-10-8-22(9-11-24)27-16-28(32)30-36(27)33/h5-11,14-16,20,31H,12-13,17H2,1-4H3,(H,30,32)/t20-,36?/m1/s1
InChIKeyXSAVIYHDCVRNQG-CTGAYHRJSA-N
MW505.64 g/mol
LogP5.14
Rot. Bonds9

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

5-[4-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one (PubChem CID 67986881) has the molecular formula C29H31NO5S and a molecular weight of 505.64 g/mol. Its IUPAC name is 5-[4-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one.

Molecular Properties

Compound Name5-[4-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
PubChem CID67986881
Molecular FormulaC29H31NO5S
Molecular Weight505.64 g/mol
Exact Mass505.19
IUPAC Name5-[4-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
SMILESCc1cc(OCC[C@@H](C)O)cc(C)c1-c1cccc(COc2ccc(C3=CC(=O)NS3=O)cc2)c1C
InChIInChI=1S/C29H31NO5S/c1-18-14-25(34-13-12-20(3)31)15-19(2)29(18)26-7-5-6-23(21(26)4)17-35-24-10-8-22(9-11-24)27-16-28(32)30-36(27)33/h5-11,14-16,20,31H,12-13,17H2,1-4H3,(H,30,32)/t20-,36?/m1/s1
InChIKeyXSAVIYHDCVRNQG-CTGAYHRJSA-N
XLogP5.14
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?
The IUPAC name of 5-[4-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one (CID 67986881) is 5-[4-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one.
What is the SMILES notation for 5-[4-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?
The canonical SMILES for 5-[4-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one is Cc1cc(OCC[C@@H](C)O)cc(C)c1-c1cccc(COc2ccc(C3=CC(=O)NS3=O)cc2)c1C.
What is the InChIKey of 5-[4-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?
The InChIKey is XSAVIYHDCVRNQG-CTGAYHRJSA-N. The full InChI is InChI=1S/C29H31NO5S/c1-18-14-25(34-13-12-20(3)31)15-19(2)29(18)26-7-5-6-23(21(26)4)17-35-24-10-8-22(9-11-24)27-16-28(32)30-36(27)33/h5-11,14-16,20,31H,12-13,17H2,1-4H3,(H,30,32)/t20-,36?/m1/s1.
What are the key properties of 5-[4-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?
5-[4-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one has a molecular weight of 505.64 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one is sourced from PubChem (CID 67986881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).