methyl 2-[[3-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate

C26H31NO4S — CID 23552074

IUPACmethyl 2-[[3-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cccc(OCCc2nc(-c3ccc(C(C)(C)C)cc3)oc2C)c1
InChIInChI=1S/C26H31NO4S/c1-18-23(27-25(31-18)20-9-11-21(12-10-20)26(2,3)4)13-14-30-22-8-6-7-19(15-22)16-32-17-24(28)29-5/h6-12,15H,13-14,16-17H2,1-5H3
InChIKeyWMDGDPXMNGVGGV-UHFFFAOYSA-N
MW453.60 g/mol
LogP5.98
Rot. Bonds9

About methyl 2-[[3-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate

methyl 2-[[3-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate (PubChem CID 23552074) has the molecular formula C26H31NO4S and a molecular weight of 453.60 g/mol. Its IUPAC name is methyl 2-[[3-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate
PubChem CID23552074
Molecular FormulaC26H31NO4S
Molecular Weight453.60 g/mol
Exact Mass453.20
IUPAC Namemethyl 2-[[3-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cccc(OCCc2nc(-c3ccc(C(C)(C)C)cc3)oc2C)c1
InChIInChI=1S/C26H31NO4S/c1-18-23(27-25(31-18)20-9-11-21(12-10-20)26(2,3)4)13-14-30-22-8-6-7-19(15-22)16-32-17-24(28)29-5/h6-12,15H,13-14,16-17H2,1-5H3
InChIKeyWMDGDPXMNGVGGV-UHFFFAOYSA-N
XLogP5.98
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[3-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate 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-[5-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate
CID 23552021
methyl 2-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methylsulfanyl]acetate
CID 58859472
methyl 2-[[3-[2-[2-(4-cyclohexylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate
CID 23552013
2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetic acid
CID 22169888
2-methyl-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]propanoic acid
CID 22169941
methyl 6-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hexanoate
CID 23568566
methyl 2-[3-[2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]acetate
CID 23552055
methyl 2-[[3-[2-(4-phenylphenyl)ethoxy]phenyl]methylsulfanyl]acetate
CID 23552042
1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propan-2-one
CID 59067238
methyl 2-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate
CID 69363364
5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole
CID 23402836

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate?
The IUPAC name of methyl 2-[[3-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate (CID 23552074) is methyl 2-[[3-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[3-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate is COC(=O)CSCc1cccc(OCCc2nc(-c3ccc(C(C)(C)C)cc3)oc2C)c1.
What is the InChIKey of methyl 2-[[3-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate?
The InChIKey is WMDGDPXMNGVGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4S/c1-18-23(27-25(31-18)20-9-11-21(12-10-20)26(2,3)4)13-14-30-22-8-6-7-19(15-22)16-32-17-24(28)29-5/h6-12,15H,13-14,16-17H2,1-5H3.
What are the key properties of methyl 2-[[3-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate?
methyl 2-[[3-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate has a molecular weight of 453.60 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 23552074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).