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

C25H29F2NO5S — CID 118222944

IUPACmethyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
SMILESCOC(=O)C1(c2cc(F)c(CC3[C@H](C)NC[C@H](c4ccccc4)S3(=O)=O)cc2F)CCOCC1
InChIInChI=1S/C25H29F2NO5S/c1-16-22(34(30,31)23(15-28-16)17-6-4-3-5-7-17)13-18-12-21(27)19(14-20(18)26)25(24(29)32-2)8-10-33-11-9-25/h3-7,12,14,16,22-23,28H,8-11,13,15H2,1-2H3/t16-,22?,23+/m0/s1
InChIKeyFEELYYZKBBYOAJ-PGZSYUIRSA-N
MW493.57 g/mol
LogP3.24
Rot. Bonds5

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

methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate (PubChem CID 118222944) has the molecular formula C25H29F2NO5S and a molecular weight of 493.57 g/mol. Its IUPAC name is methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
PubChem CID118222944
Molecular FormulaC25H29F2NO5S
Molecular Weight493.57 g/mol
Exact Mass493.17
IUPAC Namemethyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
SMILESCOC(=O)C1(c2cc(F)c(CC3[C@H](C)NC[C@H](c4ccccc4)S3(=O)=O)cc2F)CCOCC1
InChIInChI=1S/C25H29F2NO5S/c1-16-22(34(30,31)23(15-28-16)17-6-4-3-5-7-17)13-18-12-21(27)19(14-20(18)26)25(24(29)32-2)8-10-33-11-9-25/h3-7,12,14,16,22-23,28H,8-11,13,15H2,1-2H3/t16-,22?,23+/m0/s1
InChIKeyFEELYYZKBBYOAJ-PGZSYUIRSA-N
XLogP3.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate?
The IUPAC name of methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate (CID 118222944) is methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate.
What is the SMILES notation for methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate?
The canonical SMILES for methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate is COC(=O)C1(c2cc(F)c(CC3[C@H](C)NC[C@H](c4ccccc4)S3(=O)=O)cc2F)CCOCC1.
What is the InChIKey of methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate?
The InChIKey is FEELYYZKBBYOAJ-PGZSYUIRSA-N. The full InChI is InChI=1S/C25H29F2NO5S/c1-16-22(34(30,31)23(15-28-16)17-6-4-3-5-7-17)13-18-12-21(27)19(14-20(18)26)25(24(29)32-2)8-10-33-11-9-25/h3-7,12,14,16,22-23,28H,8-11,13,15H2,1-2H3/t16-,22?,23+/m0/s1.
What are the key properties of methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate?
methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate has a molecular weight of 493.57 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate is sourced from PubChem (CID 118222944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).