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

C25H29NO4S — CID 18677339

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

methyl 2-[[3-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate (PubChem CID 18677339) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is methyl 2-[[3-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[[3-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate
• PubChem CID: 18677339
• Molecular Formula: C25H29NO4S
• Molecular Weight: 439.58 g/mol
• Exact Mass: 439.18
• IUPAC Name: methyl 2-[[3-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate
• SMILES: COC(=O)CSCc1cccc(OCCc2nc(-c3ccc(C(C)C)cc3)oc2C)c1
• InChI: InChI=1S/C25H29NO4S/c1-17(2)20-8-10-21(11-9-20)25-26-23(18(3)30-25)12-13-29-22-7-5-6-19(14-22)15-31-16-24(27)28-4/h5-11,14,17H,12-13,15-16H2,1-4H3
• InChIKey: MAESXZYBKKBGOB-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 61.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.58
LogP ≤ 5	5.80
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-propan-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate?

The IUPAC name of methyl 2-[[3-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate (CID 18677339) is methyl 2-[[3-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate.

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

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

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

The InChIKey is MAESXZYBKKBGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4S/c1-17(2)20-8-10-21(11-9-20)25-26-23(18(3)30-25)12-13-29-22-7-5-6-19(14-22)15-31-16-24(27)28-4/h5-11,14,17H,12-13,15-16H2,1-4H3.

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

methyl 2-[[3-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate has a molecular weight of 439.58 g/mol, XLogP of 5.80, 10 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-propan-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 18677339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).