5-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-2,3-dihydro-1,2-thiazole

C28H31NO3S — CID 140674519

IUPAC5-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-2,3-dihydro-1,2-thiazole
SMILESCCOCCOc1cc(C)c(-c2cccc(COc3ccc(C4=CCNS4)cc3)c2)c(C)c1
InChIInChI=1S/C28H31NO3S/c1-4-30-14-15-31-26-16-20(2)28(21(3)17-26)24-7-5-6-22(18-24)19-32-25-10-8-23(9-11-25)27-12-13-29-33-27/h5-12,16-18,29H,4,13-15,19H2,1-3H3
InChIKeyDMJOKXHEKHQRCW-UHFFFAOYSA-N
MW461.63 g/mol
LogP6.56
Rot. Bonds10

About 5-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-2,3-dihydro-1,2-thiazole

5-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-2,3-dihydro-1,2-thiazole (PubChem CID 140674519) has the molecular formula C28H31NO3S and a molecular weight of 461.63 g/mol. Its IUPAC name is 5-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-2,3-dihydro-1,2-thiazole.

Molecular Properties

Compound Name5-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-2,3-dihydro-1,2-thiazole
PubChem CID140674519
Molecular FormulaC28H31NO3S
Molecular Weight461.63 g/mol
Exact Mass461.20
IUPAC Name5-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-2,3-dihydro-1,2-thiazole
SMILESCCOCCOc1cc(C)c(-c2cccc(COc3ccc(C4=CCNS4)cc3)c2)c(C)c1
InChIInChI=1S/C28H31NO3S/c1-4-30-14-15-31-26-16-20(2)28(21(3)17-26)24-7-5-6-22(18-24)19-32-25-10-8-23(9-11-25)27-12-13-29-33-27/h5-12,16-18,29H,4,13-15,19H2,1-3H3
InChIKeyDMJOKXHEKHQRCW-UHFFFAOYSA-N
XLogP6.56
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1,2-thiazol-3-one
CID 123451038
N-[3-[4-[3-(ethoxymethyl)phenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide
CID 118398659
3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid
CID 58903105
5-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one
CID 56960398
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-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-1,1-dioxo-4H-1,2,6-thiadiazin-3-one
CID 151834663
2-[2-fluoro-4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid
CID 122193972
1-(2-ethoxyethoxy)-3-ethylbenzene
CID 60642871
(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
3-[4-[[3-[4-[2-(diethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 58903162
ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoate
CID 23157621
5-[4-[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one
CID 71815086

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-2,3-dihydro-1,2-thiazole?
The IUPAC name of 5-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-2,3-dihydro-1,2-thiazole (CID 140674519) is 5-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-2,3-dihydro-1,2-thiazole.
What is the SMILES notation for 5-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-2,3-dihydro-1,2-thiazole?
The canonical SMILES for 5-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-2,3-dihydro-1,2-thiazole is CCOCCOc1cc(C)c(-c2cccc(COc3ccc(C4=CCNS4)cc3)c2)c(C)c1.
What is the InChIKey of 5-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-2,3-dihydro-1,2-thiazole?
The InChIKey is DMJOKXHEKHQRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO3S/c1-4-30-14-15-31-26-16-20(2)28(21(3)17-26)24-7-5-6-22(18-24)19-32-25-10-8-23(9-11-25)27-12-13-29-33-27/h5-12,16-18,29H,4,13-15,19H2,1-3H3.
What are the key properties of 5-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-2,3-dihydro-1,2-thiazole?
5-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-2,3-dihydro-1,2-thiazole has a molecular weight of 461.63 g/mol, XLogP of 6.56, 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)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-2,3-dihydro-1,2-thiazole is sourced from PubChem (CID 140674519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).