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

C25H29F2NO5S — CID 118223069

IUPACmethyl (3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
SMILESCOC(=O)[C@H]1CCOC[C@@H]1c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C25H29F2NO5S/c1-16-8-9-24(17-6-4-3-5-7-17)34(30,31)28(16)14-18-12-23(27)20(13-22(18)26)21-15-33-11-10-19(21)25(29)32-2/h3-7,12-13,16,19,21,24H,8-11,14-15H2,1-2H3/t16-,19-,21-,24+/m0/s1
InChIKeyMMGKAZJDUTWPJK-AEUPAERQSA-N
MW493.57 g/mol
LogP4.31
Rot. Bonds5

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

methyl (3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate (PubChem CID 118223069) has the molecular formula C25H29F2NO5S and a molecular weight of 493.57 g/mol. Its IUPAC name is methyl (3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
PubChem CID118223069
Molecular FormulaC25H29F2NO5S
Molecular Weight493.57 g/mol
Exact Mass493.17
IUPAC Namemethyl (3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
SMILESCOC(=O)[C@H]1CCOC[C@@H]1c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C25H29F2NO5S/c1-16-8-9-24(17-6-4-3-5-7-17)34(30,31)28(16)14-18-12-23(27)20(13-22(18)26)21-15-33-11-10-19(21)25(29)32-2/h3-7,12-13,16,19,21,24H,8-11,14-15H2,1-2H3/t16-,19-,21-,24+/m0/s1
InChIKeyMMGKAZJDUTWPJK-AEUPAERQSA-N
XLogP4.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate?
The IUPAC name of methyl (3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate (CID 118223069) is methyl (3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate.
What is the SMILES notation for methyl (3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate?
The canonical SMILES for methyl (3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate is COC(=O)[C@H]1CCOC[C@@H]1c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F.
What is the InChIKey of methyl (3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate?
The InChIKey is MMGKAZJDUTWPJK-AEUPAERQSA-N. The full InChI is InChI=1S/C25H29F2NO5S/c1-16-8-9-24(17-6-4-3-5-7-17)34(30,31)28(16)14-18-12-23(27)20(13-22(18)26)21-15-33-11-10-19(21)25(29)32-2/h3-7,12-13,16,19,21,24H,8-11,14-15H2,1-2H3/t16-,19-,21-,24+/m0/s1.
What are the key properties of methyl (3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate?
methyl (3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate has a molecular weight of 493.57 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate is sourced from PubChem (CID 118223069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).