2-[[3-[2-(5-ethyl-2-methyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]acetic acid

C17H23NO4S — CID 90734431

IUPAC2-[[3-[2-(5-ethyl-2-methyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]acetic acid
SMILESCCC1=C(CCOc2cccc(CSCC(=O)O)c2)NC(C)O1
InChIInChI=1S/C17H23NO4S/c1-3-16-15(18-12(2)22-16)7-8-21-14-6-4-5-13(9-14)10-23-11-17(19)20/h4-6,9,12,18H,3,7-8,10-11H2,1-2H3,(H,19,20)
InChIKeyIQMRHDWAHBPFBA-UHFFFAOYSA-N
MW337.44 g/mol
LogP3.36
Rot. Bonds9

About 2-[[3-[2-(5-ethyl-2-methyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]acetic acid

2-[[3-[2-(5-ethyl-2-methyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]acetic acid (PubChem CID 90734431) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 2-[[3-[2-(5-ethyl-2-methyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-(5-ethyl-2-methyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]acetic acid
PubChem CID90734431
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name2-[[3-[2-(5-ethyl-2-methyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]acetic acid
SMILESCCC1=C(CCOc2cccc(CSCC(=O)O)c2)NC(C)O1
InChIInChI=1S/C17H23NO4S/c1-3-16-15(18-12(2)22-16)7-8-21-14-6-4-5-13(9-14)10-23-11-17(19)20/h4-6,9,12,18H,3,7-8,10-11H2,1-2H3,(H,19,20)
InChIKeyIQMRHDWAHBPFBA-UHFFFAOYSA-N
XLogP3.36
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[2-(5-ethyl-2-methyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]acetic acid 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

2-[3-[2-(5-ethyl-2-methyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]acetic acid
CID 91255672
methyl 2-[[3-[2-(4-phenylphenyl)ethoxy]phenyl]methylsulfanyl]acetate
CID 23552042
2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetic acid
CID 22169888
ethane;2-[[3-[(5-ethyl-2-methyl-1,3-oxazol-4-yl)methoxy]phenyl]methylsulfanyl]acetic acid;methane
CID 158005543
2-[[3-[[5-(4-fluorophenyl)-2-methylfuran-3-yl]methoxy]phenyl]methylsulfanyl]acetic acid
CID 91412568
4-[2-(3-ethylphenoxy)ethyl]-5-methyl-2-phenyl-2,3-dihydro-1,3-oxazole
CID 91404957
methyl 2-[[3-[2-[2-(4-cyclohexylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate
CID 23552013
2-[2-[2-(3-ethylphenoxy)ethyl]-1,3-thiazol-5-yl]acetic acid
CID 82423868
2-[[3-[(2-methyl-4-phenoxybutanoyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240908
methyl 2-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methylsulfanyl]acetate
CID 58859472
3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20987714
2-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 112685361

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(5-ethyl-2-methyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-[2-(5-ethyl-2-methyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]acetic acid (CID 90734431) is 2-[[3-[2-(5-ethyl-2-methyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[2-(5-ethyl-2-methyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[2-(5-ethyl-2-methyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]acetic acid is CCC1=C(CCOc2cccc(CSCC(=O)O)c2)NC(C)O1.
What is the InChIKey of 2-[[3-[2-(5-ethyl-2-methyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]acetic acid?
The InChIKey is IQMRHDWAHBPFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-3-16-15(18-12(2)22-16)7-8-21-14-6-4-5-13(9-14)10-23-11-17(19)20/h4-6,9,12,18H,3,7-8,10-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[[3-[2-(5-ethyl-2-methyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]acetic acid?
2-[[3-[2-(5-ethyl-2-methyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]acetic acid has a molecular weight of 337.44 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(5-ethyl-2-methyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 90734431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).