5-[4-[[(1R)-4-[4-(2-ethoxyethoxy)-2,6-dimethylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one

C30H31NO6S — CID 123885762

IUPAC5-[4-[[(1R)-4-[4-(2-ethoxyethoxy)-2,6-dimethylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one
SMILESCCOCCOc1cc(C)c(Oc2cccc3c2CC[C@H]3Oc2ccc(C3=CC(=O)NS3=O)cc2)c(C)c1
InChIInChI=1S/C30H31NO6S/c1-4-34-14-15-35-23-16-19(2)30(20(3)17-23)37-26-7-5-6-24-25(26)12-13-27(24)36-22-10-8-21(9-11-22)28-18-29(32)31-38(28)33/h5-11,16-18,27H,4,12-15H2,1-3H3,(H,31,32)/t27-,38?/m1/s1
InChIKeyRKPPSCHESBHKPN-FFTVHEIDSA-N
MW533.65 g/mol
LogP5.71
Rot. Bonds10

About 5-[4-[[(1R)-4-[4-(2-ethoxyethoxy)-2,6-dimethylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one

5-[4-[[(1R)-4-[4-(2-ethoxyethoxy)-2,6-dimethylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one (PubChem CID 123885762) has the molecular formula C30H31NO6S and a molecular weight of 533.65 g/mol. Its IUPAC name is 5-[4-[[(1R)-4-[4-(2-ethoxyethoxy)-2,6-dimethylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one.

Molecular Properties

Compound Name5-[4-[[(1R)-4-[4-(2-ethoxyethoxy)-2,6-dimethylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one
PubChem CID123885762
Molecular FormulaC30H31NO6S
Molecular Weight533.65 g/mol
Exact Mass533.19
IUPAC Name5-[4-[[(1R)-4-[4-(2-ethoxyethoxy)-2,6-dimethylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one
SMILESCCOCCOc1cc(C)c(Oc2cccc3c2CC[C@H]3Oc2ccc(C3=CC(=O)NS3=O)cc2)c(C)c1
InChIInChI=1S/C30H31NO6S/c1-4-34-14-15-35-23-16-19(2)30(20(3)17-23)37-26-7-5-6-24-25(26)12-13-27(24)36-22-10-8-21(9-11-22)28-18-29(32)31-38(28)33/h5-11,16-18,27H,4,12-15H2,1-3H3,(H,31,32)/t27-,38?/m1/s1
InChIKeyRKPPSCHESBHKPN-FFTVHEIDSA-N
XLogP5.71
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-[[(1R)-4-[4-(2-ethoxyethoxy)-2,6-dimethylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-[[(1R)-4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one
CID 67986914
5-[4-[[(1R)-4-(3-fluoro-4-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one
CID 123743883
5-[4-[[(1R)-4-[3-(2-hydroxyethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one
CID 123720904
3-[[(1R)-1-[4-(1,3-dioxo-1,2-thiazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzamide
CID 123777303
5-[4-[[(1R)-4-(5-fluoro-2-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one
CID 123752112
4-[[(1R)-1-[4-(1,3-dioxo-1,2-thiazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 123629188
5-[4-[[4-[(3-methoxy-4-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one
CID 123317451
5-[4-[[(1R)-4-(4-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one
CID 123850309
5-[4-[[(1R)-4-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one
CID 123212124
5-[4-[[(1R)-4-(3-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one
CID 123424147
5-[4-[[(1R)-4-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one
CID 67986926
4-[[(1R)-1-[4-(1,3-dioxo-1,2-thiazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]-2-(2-oxo-1,3-oxazolidin-3-yl)benzonitrile
CID 123426083

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1R)-4-[4-(2-ethoxyethoxy)-2,6-dimethylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one?
The IUPAC name of 5-[4-[[(1R)-4-[4-(2-ethoxyethoxy)-2,6-dimethylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one (CID 123885762) is 5-[4-[[(1R)-4-[4-(2-ethoxyethoxy)-2,6-dimethylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one.
What is the SMILES notation for 5-[4-[[(1R)-4-[4-(2-ethoxyethoxy)-2,6-dimethylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one?
The canonical SMILES for 5-[4-[[(1R)-4-[4-(2-ethoxyethoxy)-2,6-dimethylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one is CCOCCOc1cc(C)c(Oc2cccc3c2CC[C@H]3Oc2ccc(C3=CC(=O)NS3=O)cc2)c(C)c1.
What is the InChIKey of 5-[4-[[(1R)-4-[4-(2-ethoxyethoxy)-2,6-dimethylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one?
The InChIKey is RKPPSCHESBHKPN-FFTVHEIDSA-N. The full InChI is InChI=1S/C30H31NO6S/c1-4-34-14-15-35-23-16-19(2)30(20(3)17-23)37-26-7-5-6-24-25(26)12-13-27(24)36-22-10-8-21(9-11-22)28-18-29(32)31-38(28)33/h5-11,16-18,27H,4,12-15H2,1-3H3,(H,31,32)/t27-,38?/m1/s1.
What are the key properties of 5-[4-[[(1R)-4-[4-(2-ethoxyethoxy)-2,6-dimethylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one?
5-[4-[[(1R)-4-[4-(2-ethoxyethoxy)-2,6-dimethylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one has a molecular weight of 533.65 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(1R)-4-[4-(2-ethoxyethoxy)-2,6-dimethylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one is sourced from PubChem (CID 123885762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).