5-[1-[4-[[(3S,6R)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-2-methyl-4H-1,2,4-triazol-3-one

C18H24F2N4O3S — CID 137035272

About 5-[1-[4-[[(3S,6R)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-2-methyl-4H-1,2,4-triazol-3-one

5-[1-[4-[[(3S,6R)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 137035272) has the molecular formula C18H24F2N4O3S and a molecular weight of 414.48 g/mol. Its IUPAC name is 5-[1-[4-[[(3S,6R)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 5-[1-[4-[[(3S,6R)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-2-methyl-4H-1,2,4-triazol-3-one
• PubChem CID: 137035272
• Molecular Formula: C18H24F2N4O3S
• Molecular Weight: 414.48 g/mol
• Exact Mass: 414.15
• IUPAC Name: 5-[1-[4-[[(3S,6R)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-2-methyl-4H-1,2,4-triazol-3-one
• SMILES: CC(c1nn(C)c(=O)[nH]1)c1cc(F)c(CN2[C@@H](C)CC[C@@H](C)S2(=O)=O)cc1F
• InChI: InChI=1S/C18H24F2N4O3S/c1-10-5-6-11(2)28(26,27)24(10)9-13-7-16(20)14(8-15(13)19)12(3)17-21-18(25)23(4)22-17/h7-8,10-12H,5-6,9H2,1-4H3,(H,21,22,25)/t10-,11+,12?/m0/s1
• InChIKey: PSQXNRLVVLDCAA-WIKAKEFZSA-N
• XLogP: 2.24
• TPSA: 88.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.48
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[[(3S,6R)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-2-methyl-4H-1,2,4-triazol-3-one?

The IUPAC name of 5-[1-[4-[[(3S,6R)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-2-methyl-4H-1,2,4-triazol-3-one (CID 137035272) is 5-[1-[4-[[(3S,6R)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-2-methyl-4H-1,2,4-triazol-3-one.

What is the SMILES notation for 5-[1-[4-[[(3S,6R)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-2-methyl-4H-1,2,4-triazol-3-one?

The canonical SMILES for 5-[1-[4-[[(3S,6R)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-2-methyl-4H-1,2,4-triazol-3-one is CC(c1nn(C)c(=O)[nH]1)c1cc(F)c(CN2[C@@H](C)CC[C@@H](C)S2(=O)=O)cc1F.

What is the InChIKey of 5-[1-[4-[[(3S,6R)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-2-methyl-4H-1,2,4-triazol-3-one?

The InChIKey is PSQXNRLVVLDCAA-WIKAKEFZSA-N. The full InChI is InChI=1S/C18H24F2N4O3S/c1-10-5-6-11(2)28(26,27)24(10)9-13-7-16(20)14(8-15(13)19)12(3)17-21-18(25)23(4)22-17/h7-8,10-12H,5-6,9H2,1-4H3,(H,21,22,25)/t10-,11+,12?/m0/s1.

What are the key properties of 5-[1-[4-[[(3S,6R)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-2-methyl-4H-1,2,4-triazol-3-one?

5-[1-[4-[[(3S,6R)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 414.48 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[4-[[(3S,6R)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137035272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).