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

C26H31NO4S — CID 23552021

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

methyl 2-[[3-[2-[5-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate (PubChem CID 23552021) has the molecular formula C26H31NO4S and a molecular weight of 453.60 g/mol. Its IUPAC name is methyl 2-[[3-[2-[5-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[[3-[2-[5-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate
• PubChem CID: 23552021
• Molecular Formula: C26H31NO4S
• Molecular Weight: 453.60 g/mol
• Exact Mass: 453.20
• IUPAC Name: methyl 2-[[3-[2-[5-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate
• SMILES: COC(=O)CSCc1cccc(OCCc2nc(-c3ccc(CC(C)C)cc3)oc2C)c1
• InChI: InChI=1S/C26H31NO4S/c1-18(2)14-20-8-10-22(11-9-20)26-27-24(19(3)31-26)12-13-30-23-7-5-6-21(15-23)16-32-17-25(28)29-4/h5-11,15,18H,12-14,16-17H2,1-4H3
• InChIKey: RMAKRTWOAHGVCX-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 61.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.60
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[2-[5-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate?

The IUPAC name of methyl 2-[[3-[2-[5-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate (CID 23552021) is methyl 2-[[3-[2-[5-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate.

What is the SMILES notation for methyl 2-[[3-[2-[5-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate?

The canonical SMILES for methyl 2-[[3-[2-[5-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate is COC(=O)CSCc1cccc(OCCc2nc(-c3ccc(CC(C)C)cc3)oc2C)c1.

What is the InChIKey of methyl 2-[[3-[2-[5-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate?

The InChIKey is RMAKRTWOAHGVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4S/c1-18(2)14-20-8-10-22(11-9-20)26-27-24(19(3)31-26)12-13-30-23-7-5-6-21(15-23)16-32-17-25(28)29-4/h5-11,15,18H,12-14,16-17H2,1-4H3.

What are the key properties of methyl 2-[[3-[2-[5-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate?

methyl 2-[[3-[2-[5-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate has a molecular weight of 453.60 g/mol, XLogP of 5.88, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[2-[5-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 23552021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).