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

C27H27NO4S — CID 123451038

IUPAC5-[4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1,2-thiazol-3-one
SMILESCc1cc(OCCCO)cc(C)c1-c1cccc(COc2ccc(-c3cc(=O)[nH]s3)cc2)c1
InChIInChI=1S/C27H27NO4S/c1-18-13-24(31-12-4-11-29)14-19(2)27(18)22-6-3-5-20(15-22)17-32-23-9-7-21(8-10-23)25-16-26(30)28-33-25/h3,5-10,13-16,29H,4,11-12,17H2,1-2H3,(H,28,30)
InChIKeyLTUSSKJJZQNYQY-UHFFFAOYSA-N
MW461.58 g/mol
LogP5.73
Rot. Bonds9

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

5-[4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1,2-thiazol-3-one (PubChem CID 123451038) has the molecular formula C27H27NO4S and a molecular weight of 461.58 g/mol. Its IUPAC name is 5-[4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1,2-thiazol-3-one.

Molecular Properties

Compound Name5-[4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1,2-thiazol-3-one
PubChem CID123451038
Molecular FormulaC27H27NO4S
Molecular Weight461.58 g/mol
Exact Mass461.17
IUPAC Name5-[4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1,2-thiazol-3-one
SMILESCc1cc(OCCCO)cc(C)c1-c1cccc(COc2ccc(-c3cc(=O)[nH]s3)cc2)c1
InChIInChI=1S/C27H27NO4S/c1-18-13-24(31-12-4-11-29)14-19(2)27(18)22-6-3-5-20(15-22)17-32-23-9-7-21(8-10-23)25-16-26(30)28-33-25/h3,5-10,13-16,29H,4,11-12,17H2,1-2H3,(H,28,30)
InChIKeyLTUSSKJJZQNYQY-UHFFFAOYSA-N
XLogP5.73
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-fluoro-4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid
CID 122193972
5-[4-[[3-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
CID 67121839
5-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-2,3-dihydro-1,2-thiazole
CID 140674519
3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid
CID 58903105
5-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-1,1-dioxo-4H-1,2,6-thiadiazin-3-one
CID 151834663
methyl 3-[4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenyl]propanoate
CID 57413460
2-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
CID 71696726
[4-[[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-N-methylboronamidic acid
CID 123235911
5-[[4-[[3-[2-(hydroxymethyl)-4-(3-hydroxypropoxy)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 42602320
4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 72549655
N-[3-[4-[3-(ethoxymethyl)phenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide
CID 118398659
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 51350137

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1,2-thiazol-3-one?
The IUPAC name of 5-[4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1,2-thiazol-3-one (CID 123451038) is 5-[4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1,2-thiazol-3-one.
What is the SMILES notation for 5-[4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1,2-thiazol-3-one?
The canonical SMILES for 5-[4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1,2-thiazol-3-one is Cc1cc(OCCCO)cc(C)c1-c1cccc(COc2ccc(-c3cc(=O)[nH]s3)cc2)c1.
What is the InChIKey of 5-[4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1,2-thiazol-3-one?
The InChIKey is LTUSSKJJZQNYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4S/c1-18-13-24(31-12-4-11-29)14-19(2)27(18)22-6-3-5-20(15-22)17-32-23-9-7-21(8-10-23)25-16-26(30)28-33-25/h3,5-10,13-16,29H,4,11-12,17H2,1-2H3,(H,28,30).
What are the key properties of 5-[4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1,2-thiazol-3-one?
5-[4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1,2-thiazol-3-one has a molecular weight of 461.58 g/mol, XLogP of 5.73, 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-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1,2-thiazol-3-one is sourced from PubChem (CID 123451038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).