3-(2,3-difluorophenyl)sulfanyl-3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one

C23H29F2NO4S — CID 58042616

About 3-(2,3-difluorophenyl)sulfanyl-3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one

3-(2,3-difluorophenyl)sulfanyl-3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one (PubChem CID 58042616) has the molecular formula C23H29F2NO4S and a molecular weight of 453.55 g/mol. Its IUPAC name is 3-(2,3-difluorophenyl)sulfanyl-3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one.

Molecular Properties

• Compound Name: 3-(2,3-difluorophenyl)sulfanyl-3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one
• PubChem CID: 58042616
• Molecular Formula: C23H29F2NO4S
• Molecular Weight: 453.55 g/mol
• Exact Mass: 453.18
• IUPAC Name: 3-(2,3-difluorophenyl)sulfanyl-3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one
• SMILES: CC(C)(Sc1cccc(F)c1F)C(=O)Cc1cc(C(C)(C)COC2CCCCO2)no1
• InChI: InChI=1S/C23H29F2NO4S/c1-22(2,14-29-20-10-5-6-11-28-20)18-12-15(30-26-18)13-19(27)23(3,4)31-17-9-7-8-16(24)21(17)25/h7-9,12,20H,5-6,10-11,13-14H2,1-4H3
• InChIKey: VTJIVEIEHVDIKO-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 61.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.55
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluorophenyl)sulfanyl-3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one?

The IUPAC name of 3-(2,3-difluorophenyl)sulfanyl-3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one (CID 58042616) is 3-(2,3-difluorophenyl)sulfanyl-3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one.

What is the SMILES notation for 3-(2,3-difluorophenyl)sulfanyl-3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one?

The canonical SMILES for 3-(2,3-difluorophenyl)sulfanyl-3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one is CC(C)(Sc1cccc(F)c1F)C(=O)Cc1cc(C(C)(C)COC2CCCCO2)no1.

What is the InChIKey of 3-(2,3-difluorophenyl)sulfanyl-3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one?

The InChIKey is VTJIVEIEHVDIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2NO4S/c1-22(2,14-29-20-10-5-6-11-28-20)18-12-15(30-26-18)13-19(27)23(3,4)31-17-9-7-8-16(24)21(17)25/h7-9,12,20H,5-6,10-11,13-14H2,1-4H3.

What are the key properties of 3-(2,3-difluorophenyl)sulfanyl-3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one?

3-(2,3-difluorophenyl)sulfanyl-3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one has a molecular weight of 453.55 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-difluorophenyl)sulfanyl-3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one is sourced from PubChem (CID 58042616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).