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

C21H20ClNO4S — CID 22169888

IUPAC2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetic acid
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CCOc1cccc(CSCC(=O)O)c1
InChIInChI=1S/C21H20ClNO4S/c1-14-19(23-21(27-14)16-5-7-17(22)8-6-16)9-10-26-18-4-2-3-15(11-18)12-28-13-20(24)25/h2-8,11H,9-10,12-13H2,1H3,(H,24,25)
InChIKeyVAKQTCCCDPICMT-UHFFFAOYSA-N
MW417.91 g/mol
LogP5.24
Rot. Bonds9

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

2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetic acid (PubChem CID 22169888) has the molecular formula C21H20ClNO4S and a molecular weight of 417.91 g/mol. Its IUPAC name is 2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetic acid
PubChem CID22169888
Molecular FormulaC21H20ClNO4S
Molecular Weight417.91 g/mol
Exact Mass417.08
IUPAC Name2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetic acid
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CCOc1cccc(CSCC(=O)O)c1
InChIInChI=1S/C21H20ClNO4S/c1-14-19(23-21(27-14)16-5-7-17(22)8-6-16)9-10-26-18-4-2-3-15(11-18)12-28-13-20(24)25/h2-8,11H,9-10,12-13H2,1H3,(H,24,25)
InChIKeyVAKQTCCCDPICMT-UHFFFAOYSA-N
XLogP5.24
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.91
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 2-[[3-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate
CID 18677339
methyl 2-[[3-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate
CID 23552074
methyl 2-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methylsulfanyl]acetate
CID 58859472
methyl 2-[[3-[2-[5-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate
CID 23552021
2-methyl-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]propanoic acid
CID 22169941
methyl 2-[[3-[2-[2-(4-cyclohexylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate
CID 23552013
1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propan-2-one
CID 59067238
2-[3-[2-[2-[4-(dimethylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]acetic acid
CID 22169844
2-[3-[2-[5-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]acetic acid
CID 22169970
2-[[(4-chlorophenyl)-methylsulfamoyl]-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
CID 11599579
5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole
CID 23402836
2-[benzyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 16739272

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetic acid (CID 22169888) is 2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetic acid is Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1cccc(CSCC(=O)O)c1.
What is the InChIKey of 2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetic acid?
The InChIKey is VAKQTCCCDPICMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4S/c1-14-19(23-21(27-14)16-5-7-17(22)8-6-16)9-10-26-18-4-2-3-15(11-18)12-28-13-20(24)25/h2-8,11H,9-10,12-13H2,1H3,(H,24,25).
What are the key properties of 2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetic acid?
2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetic acid has a molecular weight of 417.91 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 22169888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).