ethyl 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoate

C28H36FNO5S — CID 118232493

IUPACethyl 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoate
SMILESCCOC(=O)CCC1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C28H36FNO5S/c1-3-35-27(31)13-14-28(15-17-34-18-16-28)24-11-10-23(25(29)19-24)20-30-21(2)9-12-26(36(30,32)33)22-7-5-4-6-8-22/h4-8,10-11,19,21,26H,3,9,12-18,20H2,1-2H3/t21-,26+/m0/s1
InChIKeyKGMYFPSCMYTJOC-HFZDXXHNSA-N
MW517.66 g/mol
LogP5.27
Rot. Bonds8

About ethyl 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoate

ethyl 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoate (PubChem CID 118232493) has the molecular formula C28H36FNO5S and a molecular weight of 517.66 g/mol. Its IUPAC name is ethyl 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoate
PubChem CID118232493
Molecular FormulaC28H36FNO5S
Molecular Weight517.66 g/mol
Exact Mass517.23
IUPAC Nameethyl 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoate
SMILESCCOC(=O)CCC1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C28H36FNO5S/c1-3-35-27(31)13-14-28(15-17-34-18-16-28)24-11-10-23(25(29)19-24)20-30-21(2)9-12-26(36(30,32)33)22-7-5-4-6-8-22/h4-8,10-11,19,21,26H,3,9,12-18,20H2,1-2H3/t21-,26+/m0/s1
InChIKeyKGMYFPSCMYTJOC-HFZDXXHNSA-N
XLogP5.27
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.66
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoate?
The IUPAC name of ethyl 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoate (CID 118232493) is ethyl 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoate is CCOC(=O)CCC1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1.
What is the InChIKey of ethyl 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoate?
The InChIKey is KGMYFPSCMYTJOC-HFZDXXHNSA-N. The full InChI is InChI=1S/C28H36FNO5S/c1-3-35-27(31)13-14-28(15-17-34-18-16-28)24-11-10-23(25(29)19-24)20-30-21(2)9-12-26(36(30,32)33)22-7-5-4-6-8-22/h4-8,10-11,19,21,26H,3,9,12-18,20H2,1-2H3/t21-,26+/m0/s1.
What are the key properties of ethyl 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoate?
ethyl 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoate has a molecular weight of 517.66 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoate is sourced from PubChem (CID 118232493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).