5-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one

C28H30FNO5S — CID 56960398

IUPAC5-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one
SMILESCCOCCOc1cc(C)c(-c2cccc(COc3ccc(C4CC(=O)NS4=O)cc3)c2)c(C)c1F
InChIInChI=1S/C28H30FNO5S/c1-4-33-12-13-34-24-14-18(2)27(19(3)28(24)29)22-7-5-6-20(15-22)17-35-23-10-8-21(9-11-23)25-16-26(31)30-36(25)32/h5-11,14-15,25H,4,12-13,16-17H2,1-3H3,(H,30,31)
InChIKeyWBXBACNXYJFXTJ-UHFFFAOYSA-N
MW511.62 g/mol
LogP5.33
Rot. Bonds10

About 5-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one

5-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one (PubChem CID 56960398) has the molecular formula C28H30FNO5S and a molecular weight of 511.62 g/mol. Its IUPAC name is 5-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one
PubChem CID56960398
Molecular FormulaC28H30FNO5S
Molecular Weight511.62 g/mol
Exact Mass511.18
IUPAC Name5-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one
SMILESCCOCCOc1cc(C)c(-c2cccc(COc3ccc(C4CC(=O)NS4=O)cc3)c2)c(C)c1F
InChIInChI=1S/C28H30FNO5S/c1-4-33-12-13-34-24-14-18(2)27(19(3)28(24)29)22-7-5-6-20(15-22)17-35-23-10-8-21(9-11-23)25-16-26(31)30-36(25)32/h5-11,14-15,25H,4,12-13,16-17H2,1-3H3,(H,30,31)
InChIKeyWBXBACNXYJFXTJ-UHFFFAOYSA-N
XLogP5.33
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one with MolForge

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Related Compounds

5-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one
CID 77441373
(4Z,7Z)-2-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol
CID 123322075
5-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-2,3-dihydro-1,2-thiazole
CID 140674519
5-[4-[[3-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
CID 67121839
2-[6-[[3-[3-fluoro-2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 78140735
ethyl 2-[4-[[3-[4-(2-ethoxyethoxy)-2-methoxy-6-methylphenyl]phenyl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylate
CID 143399184
5-[4-[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one
CID 71815086
3-[[3-(2,6-dimethylphenyl)phenyl]methoxy]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
CID 57325673
2-(2-ethoxyethoxy)-5-[(3-fluorophenyl)methoxy]-N-pyridin-2-ylbenzamide
CID 141216459
2-[2-fluoro-4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid
CID 122193972
3-[2-fluoro-4-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 58903194
ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
CID 51349730

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one?
The IUPAC name of 5-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one (CID 56960398) is 5-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one.
What is the SMILES notation for 5-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one?
The canonical SMILES for 5-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one is CCOCCOc1cc(C)c(-c2cccc(COc3ccc(C4CC(=O)NS4=O)cc3)c2)c(C)c1F.
What is the InChIKey of 5-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one?
The InChIKey is WBXBACNXYJFXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO5S/c1-4-33-12-13-34-24-14-18(2)27(19(3)28(24)29)22-7-5-6-20(15-22)17-35-23-10-8-21(9-11-23)25-16-26(31)30-36(25)32/h5-11,14-15,25H,4,12-13,16-17H2,1-3H3,(H,30,31).
What are the key properties of 5-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one?
5-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one has a molecular weight of 511.62 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one is sourced from PubChem (CID 56960398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).