methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetate

C24H27F2NO4S — CID 121432512

IUPACmethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetate
SMILESCOC(=O)C(OC1COC1)c1cc(F)c(CN2S[C@@H](c3ccccc3)CC[C@@H]2C)cc1F
InChIInChI=1S/C24H27F2NO4S/c1-15-8-9-22(16-6-4-3-5-7-16)32-27(15)12-17-10-21(26)19(11-20(17)25)23(24(28)29-2)31-18-13-30-14-18/h3-7,10-11,15,18,22-23H,8-9,12-14H2,1-2H3/t15-,22+,23?/m0/s1
InChIKeyLTBLGTVFZPUABZ-KTFIESSTSA-N
MW463.55 g/mol
LogP4.97
Rot. Bonds7

About methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetate

methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetate (PubChem CID 121432512) has the molecular formula C24H27F2NO4S and a molecular weight of 463.55 g/mol. Its IUPAC name is methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetate.

Molecular Properties

Compound Namemethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetate
PubChem CID121432512
Molecular FormulaC24H27F2NO4S
Molecular Weight463.55 g/mol
Exact Mass463.16
IUPAC Namemethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetate
SMILESCOC(=O)C(OC1COC1)c1cc(F)c(CN2S[C@@H](c3ccccc3)CC[C@@H]2C)cc1F
InChIInChI=1S/C24H27F2NO4S/c1-15-8-9-22(16-6-4-3-5-7-16)32-27(15)12-17-10-21(26)19(11-20(17)25)23(24(28)29-2)31-18-13-30-14-18/h3-7,10-11,15,18,22-23H,8-9,12-14H2,1-2H3/t15-,22+,23?/m0/s1
InChIKeyLTBLGTVFZPUABZ-KTFIESSTSA-N
XLogP4.97
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetate?
The IUPAC name of methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetate (CID 121432512) is methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetate.
What is the SMILES notation for methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetate?
The canonical SMILES for methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetate is COC(=O)C(OC1COC1)c1cc(F)c(CN2S[C@@H](c3ccccc3)CC[C@@H]2C)cc1F.
What is the InChIKey of methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetate?
The InChIKey is LTBLGTVFZPUABZ-KTFIESSTSA-N. The full InChI is InChI=1S/C24H27F2NO4S/c1-15-8-9-22(16-6-4-3-5-7-16)32-27(15)12-17-10-21(26)19(11-20(17)25)23(24(28)29-2)31-18-13-30-14-18/h3-7,10-11,15,18,22-23H,8-9,12-14H2,1-2H3/t15-,22+,23?/m0/s1.
What are the key properties of methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetate?
methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetate has a molecular weight of 463.55 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetate is sourced from PubChem (CID 121432512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).