2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetic acid

C25H30FNO6S — CID 118232709

About 2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetic acid

2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetic acid (PubChem CID 118232709) has the molecular formula C25H30FNO6S and a molecular weight of 491.58 g/mol. Its IUPAC name is 2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetic acid
• PubChem CID: 118232709
• Molecular Formula: C25H30FNO6S
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.18
• IUPAC Name: 2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetic acid
• SMILES: C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(OCC(=O)O)CCOCC2)cc1F
• InChI: InChI=1S/C25H30FNO6S/c1-18-7-10-23(19-5-3-2-4-6-19)34(30,31)27(18)16-20-8-9-21(15-22(20)26)25(33-17-24(28)29)11-13-32-14-12-25/h2-6,8-9,15,18,23H,7,10-14,16-17H2,1H3,(H,28,29)/t18-,23+/m0/s1
• InChIKey: XAKYCZZUSIRIIE-FDDCHVKYSA-N
• XLogP: 3.99
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetic acid (CID 118232709) is 2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetic acid.

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

The canonical SMILES for 2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetic acid is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(OCC(=O)O)CCOCC2)cc1F.

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

The InChIKey is XAKYCZZUSIRIIE-FDDCHVKYSA-N. The full InChI is InChI=1S/C25H30FNO6S/c1-18-7-10-23(19-5-3-2-4-6-19)34(30,31)27(18)16-20-8-9-21(15-22(20)26)25(33-17-24(28)29)11-13-32-14-12-25/h2-6,8-9,15,18,23H,7,10-14,16-17H2,1H3,(H,28,29)/t18-,23+/m0/s1.

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

2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetic acid has a molecular weight of 491.58 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetic acid is sourced from PubChem (CID 118232709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).