[2-[2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetyl]hydrazinyl]-2-oxoethyl] acetate

C24H27F2N3O6S — CID 121432478

About [2-[2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetyl]hydrazinyl]-2-oxoethyl] acetate

[2-[2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetyl]hydrazinyl]-2-oxoethyl] acetate (PubChem CID 121432478) has the molecular formula C24H27F2N3O6S and a molecular weight of 523.56 g/mol. Its IUPAC name is [2-[2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetyl]hydrazinyl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetyl]hydrazinyl]-2-oxoethyl] acetate
• PubChem CID: 121432478
• Molecular Formula: C24H27F2N3O6S
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.16
• IUPAC Name: [2-[2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetyl]hydrazinyl]-2-oxoethyl] acetate
• SMILES: CC(=O)OCC(=O)NNC(=O)Cc1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
• InChI: InChI=1S/C24H27F2N3O6S/c1-15-8-9-22(17-6-4-3-5-7-17)36(33,34)29(15)13-19-11-20(25)18(10-21(19)26)12-23(31)27-28-24(32)14-35-16(2)30/h3-7,10-11,15,22H,8-9,12-14H2,1-2H3,(H,27,31)(H,28,32)/t15-,22+/m0/s1
• InChIKey: PWSLRWSCPLHOGU-OYHNWAKOSA-N
• XLogP: 2.27
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-[2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetyl]hydrazinyl]-2-oxoethyl] acetate (CID 121432478) is [2-[2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetyl]hydrazinyl]-2-oxoethyl] acetate.

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

The canonical SMILES for [2-[2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetyl]hydrazinyl]-2-oxoethyl] acetate is CC(=O)OCC(=O)NNC(=O)Cc1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F.

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

The InChIKey is PWSLRWSCPLHOGU-OYHNWAKOSA-N. The full InChI is InChI=1S/C24H27F2N3O6S/c1-15-8-9-22(17-6-4-3-5-7-17)36(33,34)29(15)13-19-11-20(25)18(10-21(19)26)12-23(31)27-28-24(32)14-35-16(2)30/h3-7,10-11,15,22H,8-9,12-14H2,1-2H3,(H,27,31)(H,28,32)/t15-,22+/m0/s1.

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

[2-[2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetyl]hydrazinyl]-2-oxoethyl] acetate has a molecular weight of 523.56 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetyl]hydrazinyl]-2-oxoethyl] acetate is sourced from PubChem (CID 121432478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).