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

C28H36FNO6S — CID 123671266

IUPACethyl 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]-3-hydroxypropanoate
SMILESCCOC(=O)CC(O)C1(c2ccc(CN3C(C)CCC(c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C28H36FNO6S/c1-3-36-27(32)18-26(31)28(13-15-35-16-14-28)23-11-10-22(24(29)17-23)19-30-20(2)9-12-25(37(30,33)34)21-7-5-4-6-8-21/h4-8,10-11,17,20,25-26,31H,3,9,12-16,18-19H2,1-2H3
InChIKeyWHTQXZLPGSJNGA-UHFFFAOYSA-N
MW533.66 g/mol
LogP4.24
Rot. Bonds8

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

ethyl 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]-3-hydroxypropanoate (PubChem CID 123671266) has the molecular formula C28H36FNO6S and a molecular weight of 533.66 g/mol. Its IUPAC name is ethyl 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]-3-hydroxypropanoate
PubChem CID123671266
Molecular FormulaC28H36FNO6S
Molecular Weight533.66 g/mol
Exact Mass533.22
IUPAC Nameethyl 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]-3-hydroxypropanoate
SMILESCCOC(=O)CC(O)C1(c2ccc(CN3C(C)CCC(c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C28H36FNO6S/c1-3-36-27(32)18-26(31)28(13-15-35-16-14-28)23-11-10-22(24(29)17-23)19-30-20(2)9-12-25(37(30,33)34)21-7-5-4-6-8-21/h4-8,10-11,17,20,25-26,31H,3,9,12-16,18-19H2,1-2H3
InChIKeyWHTQXZLPGSJNGA-UHFFFAOYSA-N
XLogP4.24
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.66
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]-3-hydroxypropanoate?
The IUPAC name of ethyl 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]-3-hydroxypropanoate (CID 123671266) is ethyl 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]-3-hydroxypropanoate is CCOC(=O)CC(O)C1(c2ccc(CN3C(C)CCC(c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1.
What is the InChIKey of ethyl 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]-3-hydroxypropanoate?
The InChIKey is WHTQXZLPGSJNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FNO6S/c1-3-36-27(32)18-26(31)28(13-15-35-16-14-28)23-11-10-22(24(29)17-23)19-30-20(2)9-12-25(37(30,33)34)21-7-5-4-6-8-21/h4-8,10-11,17,20,25-26,31H,3,9,12-16,18-19H2,1-2H3.
What are the key properties of ethyl 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]-3-hydroxypropanoate?
ethyl 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]-3-hydroxypropanoate has a molecular weight of 533.66 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]-3-hydroxypropanoate is sourced from PubChem (CID 123671266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).