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

C21H23F2NO4S — CID 118222982

IUPACmethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cc(F)c(CC2[C@H](C)NC[C@@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C21H23F2NO4S/c1-13-19(29(26,27)20(12-24-13)14-6-4-3-5-7-14)10-15-8-18(23)16(9-17(15)22)11-21(25)28-2/h3-9,13,19-20,24H,10-12H2,1-2H3/t13-,19?,20-/m0/s1
InChIKeySWZSNRVYTGPWFT-RIHNOLBDSA-N
MW423.48 g/mol
LogP2.74
Rot. Bonds5

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

methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]acetate (PubChem CID 118222982) has the molecular formula C21H23F2NO4S and a molecular weight of 423.48 g/mol. Its IUPAC name is methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]acetate
PubChem CID118222982
Molecular FormulaC21H23F2NO4S
Molecular Weight423.48 g/mol
Exact Mass423.13
IUPAC Namemethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cc(F)c(CC2[C@H](C)NC[C@@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C21H23F2NO4S/c1-13-19(29(26,27)20(12-24-13)14-6-4-3-5-7-14)10-15-8-18(23)16(9-17(15)22)11-21(25)28-2/h3-9,13,19-20,24H,10-12H2,1-2H3/t13-,19?,20-/m0/s1
InChIKeySWZSNRVYTGPWFT-RIHNOLBDSA-N
XLogP2.74
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]acetate (CID 118222982) is methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]acetate is COC(=O)Cc1cc(F)c(CC2[C@H](C)NC[C@@H](c3ccccc3)S2(=O)=O)cc1F.
What is the InChIKey of methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]acetate?
The InChIKey is SWZSNRVYTGPWFT-RIHNOLBDSA-N. The full InChI is InChI=1S/C21H23F2NO4S/c1-13-19(29(26,27)20(12-24-13)14-6-4-3-5-7-14)10-15-8-18(23)16(9-17(15)22)11-21(25)28-2/h3-9,13,19-20,24H,10-12H2,1-2H3/t13-,19?,20-/m0/s1.
What are the key properties of methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]acetate?
methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]acetate has a molecular weight of 423.48 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]acetate is sourced from PubChem (CID 118222982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).