2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid

C25H28F2N2O6S — CID 118232724

About 2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid

2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid (PubChem CID 118232724) has the molecular formula C25H28F2N2O6S and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid
• PubChem CID: 118232724
• Molecular Formula: C25H28F2N2O6S
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.16
• IUPAC Name: 2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid
• SMILES: CC(=O)N1CC(OCC(=O)O)(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)C1
• InChI: InChI=1S/C25H28F2N2O6S/c1-16-8-9-23(18-6-4-3-5-7-18)36(33,34)29(16)12-19-10-22(27)20(11-21(19)26)25(35-13-24(31)32)14-28(15-25)17(2)30/h3-7,10-11,16,23H,8-9,12-15H2,1-2H3,(H,31,32)/t16-,23+/m0/s1
• InChIKey: NEXXHUKWKYPZAS-QMHKHESXSA-N
• XLogP: 3.18
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid?

The IUPAC name of 2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid (CID 118232724) is 2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid.

What is the SMILES notation for 2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid?

The canonical SMILES for 2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid is CC(=O)N1CC(OCC(=O)O)(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)C1.

What is the InChIKey of 2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid?

The InChIKey is NEXXHUKWKYPZAS-QMHKHESXSA-N. The full InChI is InChI=1S/C25H28F2N2O6S/c1-16-8-9-23(18-6-4-3-5-7-18)36(33,34)29(16)12-19-10-22(27)20(11-21(19)26)25(35-13-24(31)32)14-28(15-25)17(2)30/h3-7,10-11,16,23H,8-9,12-15H2,1-2H3,(H,31,32)/t16-,23+/m0/s1.

What are the key properties of 2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid?

2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid has a molecular weight of 522.57 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 118232724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).