2-[2-[2,5-difluoro-3-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid

C23H27F2NO5S — CID 118227384

About 2-[2-[2,5-difluoro-3-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid

2-[2-[2,5-difluoro-3-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid (PubChem CID 118227384) has the molecular formula C23H27F2NO5S and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[2-[2,5-difluoro-3-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2,5-difluoro-3-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid
• PubChem CID: 118227384
• Molecular Formula: C23H27F2NO5S
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.16
• IUPAC Name: 2-[2-[2,5-difluoro-3-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid
• SMILES: C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)cc(C(C)(C)OCC(=O)O)c1F
• InChI: InChI=1S/C23H27F2NO5S/c1-15-9-10-20(16-7-5-4-6-8-16)32(29,30)26(15)13-17-11-18(24)12-19(22(17)25)23(2,3)31-14-21(27)28/h4-8,11-12,15,20H,9-10,13-14H2,1-3H3,(H,27,28)/t15-,20+/m0/s1
• InChIKey: ZFFVXJMWPKXSGT-MGPUTAFESA-N
• XLogP: 4.36
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-difluoro-3-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid?

The IUPAC name of 2-[2-[2,5-difluoro-3-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid (CID 118227384) is 2-[2-[2,5-difluoro-3-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid.

What is the SMILES notation for 2-[2-[2,5-difluoro-3-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid?

The canonical SMILES for 2-[2-[2,5-difluoro-3-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)cc(C(C)(C)OCC(=O)O)c1F.

What is the InChIKey of 2-[2-[2,5-difluoro-3-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid?

The InChIKey is ZFFVXJMWPKXSGT-MGPUTAFESA-N. The full InChI is InChI=1S/C23H27F2NO5S/c1-15-9-10-20(16-7-5-4-6-8-16)32(29,30)26(15)13-17-11-18(24)12-19(22(17)25)23(2,3)31-14-21(27)28/h4-8,11-12,15,20H,9-10,13-14H2,1-3H3,(H,27,28)/t15-,20+/m0/s1.

What are the key properties of 2-[2-[2,5-difluoro-3-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid?

2-[2-[2,5-difluoro-3-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid has a molecular weight of 467.53 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2,5-difluoro-3-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid is sourced from PubChem (CID 118227384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).