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

C27H35FN2O5S — CID 129114788

IUPACethyl 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetate
SMILESCCOC(=O)CNC1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C27H35FN2O5S/c1-3-35-26(31)18-29-27(13-15-34-16-14-27)23-11-10-22(24(28)17-23)19-30-20(2)9-12-25(36(30,32)33)21-7-5-4-6-8-21/h4-8,10-11,17,20,25,29H,3,9,12-16,18-19H2,1-2H3/t20-,25+/m0/s1
InChIKeyQYQNNAJWPGYWDQ-NBGIEHNGSA-N
MW518.65 g/mol
LogP4.04
Rot. Bonds8

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

ethyl 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetate (PubChem CID 129114788) has the molecular formula C27H35FN2O5S and a molecular weight of 518.65 g/mol. Its IUPAC name is ethyl 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetate
PubChem CID129114788
Molecular FormulaC27H35FN2O5S
Molecular Weight518.65 g/mol
Exact Mass518.23
IUPAC Nameethyl 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetate
SMILESCCOC(=O)CNC1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C27H35FN2O5S/c1-3-35-26(31)18-29-27(13-15-34-16-14-27)23-11-10-22(24(28)17-23)19-30-20(2)9-12-25(36(30,32)33)21-7-5-4-6-8-21/h4-8,10-11,17,20,25,29H,3,9,12-16,18-19H2,1-2H3/t20-,25+/m0/s1
InChIKeyQYQNNAJWPGYWDQ-NBGIEHNGSA-N
XLogP4.04
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetate (CID 129114788) is ethyl 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetate is CCOC(=O)CNC1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1.
What is the InChIKey of ethyl 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetate?
The InChIKey is QYQNNAJWPGYWDQ-NBGIEHNGSA-N. The full InChI is InChI=1S/C27H35FN2O5S/c1-3-35-26(31)18-29-27(13-15-34-16-14-27)23-11-10-22(24(28)17-23)19-30-20(2)9-12-25(36(30,32)33)21-7-5-4-6-8-21/h4-8,10-11,17,20,25,29H,3,9,12-16,18-19H2,1-2H3/t20-,25+/m0/s1.
What are the key properties of ethyl 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetate?
ethyl 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetate has a molecular weight of 518.65 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetate is sourced from PubChem (CID 129114788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).