ethyl 1-[4-[4-[3-methyl-4-(2-methyl-3-phenylsulfanylpropyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C32H33NO3S — CID 158210025

About ethyl 1-[4-[4-[3-methyl-4-(2-methyl-3-phenylsulfanylpropyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[3-methyl-4-(2-methyl-3-phenylsulfanylpropyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 158210025) has the molecular formula C32H33NO3S and a molecular weight of 511.69 g/mol. Its IUPAC name is ethyl 1-[4-[4-[3-methyl-4-(2-methyl-3-phenylsulfanylpropyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[4-[3-methyl-4-(2-methyl-3-phenylsulfanylpropyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 158210025
• Molecular Formula: C32H33NO3S
• Molecular Weight: 511.69 g/mol
• Exact Mass: 511.22
• IUPAC Name: ethyl 1-[4-[4-[3-methyl-4-(2-methyl-3-phenylsulfanylpropyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4CC(C)CSc4ccccc4)cc3)cc2)CC1
• InChI: InChI=1S/C32H33NO3S/c1-4-35-31(34)32(18-19-32)27-16-14-25(15-17-27)24-10-12-26(13-11-24)30-29(23(3)33-36-30)20-22(2)21-37-28-8-6-5-7-9-28/h5-17,22H,4,18-21H2,1-3H3
• InChIKey: GBYQGOMGLWDTQH-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 52.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.69
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[3-methyl-4-(2-methyl-3-phenylsulfanylpropyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[4-[4-[3-methyl-4-(2-methyl-3-phenylsulfanylpropyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 158210025) is ethyl 1-[4-[4-[3-methyl-4-(2-methyl-3-phenylsulfanylpropyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[4-[4-[3-methyl-4-(2-methyl-3-phenylsulfanylpropyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[4-[4-[3-methyl-4-(2-methyl-3-phenylsulfanylpropyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4CC(C)CSc4ccccc4)cc3)cc2)CC1.

What is the InChIKey of ethyl 1-[4-[4-[3-methyl-4-(2-methyl-3-phenylsulfanylpropyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is GBYQGOMGLWDTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO3S/c1-4-35-31(34)32(18-19-32)27-16-14-25(15-17-27)24-10-12-26(13-11-24)30-29(23(3)33-36-30)20-22(2)21-37-28-8-6-5-7-9-28/h5-17,22H,4,18-21H2,1-3H3.

What are the key properties of ethyl 1-[4-[4-[3-methyl-4-(2-methyl-3-phenylsulfanylpropyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

ethyl 1-[4-[4-[3-methyl-4-(2-methyl-3-phenylsulfanylpropyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 511.69 g/mol, XLogP of 7.88, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[4-[3-methyl-4-(2-methyl-3-phenylsulfanylpropyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 158210025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).