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

C25H29F2NO6S — CID 118232460

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

2-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetic acid (PubChem CID 118232460) has the molecular formula C25H29F2NO6S and a molecular weight of 509.57 g/mol. Its IUPAC name is 2-[4-[2,5-difluoro-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-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetic acid
• PubChem CID: 118232460
• Molecular Formula: C25H29F2NO6S
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.17
• IUPAC Name: 2-[4-[2,5-difluoro-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)N1Cc1cc(F)c(C2(OCC(=O)O)CCOCC2)cc1F
• InChI: InChI=1S/C25H29F2NO6S/c1-17-7-8-23(18-5-3-2-4-6-18)35(31,32)28(17)15-19-13-22(27)20(14-21(19)26)25(34-16-24(29)30)9-11-33-12-10-25/h2-6,13-14,17,23H,7-12,15-16H2,1H3,(H,29,30)/t17-,23+/m0/s1
• InChIKey: PAOIATAALQODMB-GAJHUEQPSA-N
• XLogP: 4.13
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,5-difluoro-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-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetic acid (CID 118232460) is 2-[4-[2,5-difluoro-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-[2,5-difluoro-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-[2,5-difluoro-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)N1Cc1cc(F)c(C2(OCC(=O)O)CCOCC2)cc1F.

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

The InChIKey is PAOIATAALQODMB-GAJHUEQPSA-N. The full InChI is InChI=1S/C25H29F2NO6S/c1-17-7-8-23(18-5-3-2-4-6-18)35(31,32)28(17)15-19-13-22(27)20(14-21(19)26)25(34-16-24(29)30)9-11-33-12-10-25/h2-6,13-14,17,23H,7-12,15-16H2,1H3,(H,29,30)/t17-,23+/m0/s1.

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

2-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetic acid has a molecular weight of 509.57 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetic acid is sourced from PubChem (CID 118232460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).