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

C23H25NO4S — CID 58859472

IUPACmethyl 2-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cccc(OCCCc2nc(-c3ccccc3)oc2C)c1
InChIInChI=1S/C23H25NO4S/c1-17-21(24-23(28-17)19-9-4-3-5-10-19)12-7-13-27-20-11-6-8-18(14-20)15-29-16-22(25)26-2/h3-6,8-11,14H,7,12-13,15-16H2,1-2H3
InChIKeyZWZZBWMVAUZTOU-UHFFFAOYSA-N
MW411.52 g/mol
LogP5.07
Rot. Bonds10

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

methyl 2-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methylsulfanyl]acetate (PubChem CID 58859472) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is methyl 2-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methylsulfanyl]acetate
PubChem CID58859472
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Namemethyl 2-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cccc(OCCCc2nc(-c3ccccc3)oc2C)c1
InChIInChI=1S/C23H25NO4S/c1-17-21(24-23(28-17)19-9-4-3-5-10-19)12-7-13-27-20-11-6-8-18(14-20)15-29-16-22(25)26-2/h3-6,8-11,14H,7,12-13,15-16H2,1-2H3
InChIKeyZWZZBWMVAUZTOU-UHFFFAOYSA-N
XLogP5.07
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.52
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methylsulfanyl]acetate with MolForge

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Related Compounds

methyl 2-[[3-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate
CID 23552074
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-[2-[2-(4-cyclohexylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate
CID 23552013
methyl 6-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hexanoate
CID 23568566
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
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-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
5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole
CID 23402836
3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanal
CID 58977434

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methylsulfanyl]acetate?
The IUPAC name of methyl 2-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methylsulfanyl]acetate (CID 58859472) is methyl 2-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methylsulfanyl]acetate is COC(=O)CSCc1cccc(OCCCc2nc(-c3ccccc3)oc2C)c1.
What is the InChIKey of methyl 2-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methylsulfanyl]acetate?
The InChIKey is ZWZZBWMVAUZTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-17-21(24-23(28-17)19-9-4-3-5-10-19)12-7-13-27-20-11-6-8-18(14-20)15-29-16-22(25)26-2/h3-6,8-11,14H,7,12-13,15-16H2,1-2H3.
What are the key properties of methyl 2-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methylsulfanyl]acetate?
methyl 2-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methylsulfanyl]acetate has a molecular weight of 411.52 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 58859472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).