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

C20H25ClF2N2O2S — CID 135325905

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

1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylazanium chloride (PubChem CID 135325905) has the molecular formula C20H25ClF2N2O2S and a molecular weight of 430.95 g/mol. Its IUPAC name is 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylazanium chloride.

Molecular Properties

• Compound Name: 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylazanium chloride
• PubChem CID: 135325905
• Molecular Formula: C20H25ClF2N2O2S
• Molecular Weight: 430.95 g/mol
• Exact Mass: 430.13
• IUPAC Name: 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylazanium chloride
• SMILES: CC([NH3+])c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F.[Cl-]
• InChI: InChI=1S/C20H24F2N2O2S.ClH/c1-13-8-9-20(15-6-4-3-5-7-15)27(25,26)24(13)12-16-10-19(22)17(14(2)23)11-18(16)21;/h3-7,10-11,13-14,20H,8-9,12,23H2,1-2H3;1H/t13-,14?,20+;/m0./s1
• InChIKey: JLOOYNOJEXQOGV-OFCPUMOCSA-N
• XLogP: 0.33
• TPSA: 65.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.95
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylazanium chloride (CID 135325905) is 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylazanium chloride.

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

The canonical SMILES for 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylazanium chloride is CC([NH3+])c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F.[Cl-].

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

The InChIKey is JLOOYNOJEXQOGV-OFCPUMOCSA-N. The full InChI is InChI=1S/C20H24F2N2O2S.ClH/c1-13-8-9-20(15-6-4-3-5-7-15)27(25,26)24(13)12-16-10-19(22)17(14(2)23)11-18(16)21;/h3-7,10-11,13-14,20H,8-9,12,23H2,1-2H3;1H/t13-,14?,20+;/m0./s1.

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

1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylazanium chloride has a molecular weight of 430.95 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylazanium chloride is sourced from PubChem (CID 135325905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).