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

C28H36FNO6S — CID 123787721

IUPACethyl 2-[[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]methoxy]acetate
SMILESCCOC(=O)COCC1(c2ccc(CN3C(C)CCC(c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C28H36FNO6S/c1-3-36-27(31)19-35-20-28(13-15-34-16-14-28)24-11-10-23(25(29)17-24)18-30-21(2)9-12-26(37(30,32)33)22-7-5-4-6-8-22/h4-8,10-11,17,21,26H,3,9,12-16,18-20H2,1-2H3
InChIKeyAJWXGUQKQJSRQB-UHFFFAOYSA-N
MW533.66 g/mol
LogP4.51
Rot. Bonds9

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

ethyl 2-[[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]methoxy]acetate (PubChem CID 123787721) has the molecular formula C28H36FNO6S and a molecular weight of 533.66 g/mol. Its IUPAC name is ethyl 2-[[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]methoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]methoxy]acetate
PubChem CID123787721
Molecular FormulaC28H36FNO6S
Molecular Weight533.66 g/mol
Exact Mass533.22
IUPAC Nameethyl 2-[[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]methoxy]acetate
SMILESCCOC(=O)COCC1(c2ccc(CN3C(C)CCC(c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C28H36FNO6S/c1-3-36-27(31)19-35-20-28(13-15-34-16-14-28)24-11-10-23(25(29)17-24)18-30-21(2)9-12-26(37(30,32)33)22-7-5-4-6-8-22/h4-8,10-11,17,21,26H,3,9,12-16,18-20H2,1-2H3
InChIKeyAJWXGUQKQJSRQB-UHFFFAOYSA-N
XLogP4.51
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.66
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]methoxy]acetate?
The IUPAC name of ethyl 2-[[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]methoxy]acetate (CID 123787721) is ethyl 2-[[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]methoxy]acetate.
What is the SMILES notation for ethyl 2-[[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]methoxy]acetate?
The canonical SMILES for ethyl 2-[[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]methoxy]acetate is CCOC(=O)COCC1(c2ccc(CN3C(C)CCC(c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1.
What is the InChIKey of ethyl 2-[[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]methoxy]acetate?
The InChIKey is AJWXGUQKQJSRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FNO6S/c1-3-36-27(31)19-35-20-28(13-15-34-16-14-28)24-11-10-23(25(29)17-24)18-30-21(2)9-12-26(37(30,32)33)22-7-5-4-6-8-22/h4-8,10-11,17,21,26H,3,9,12-16,18-20H2,1-2H3.
What are the key properties of ethyl 2-[[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]methoxy]acetate?
ethyl 2-[[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]methoxy]acetate has a molecular weight of 533.66 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]methoxy]acetate is sourced from PubChem (CID 123787721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).