ethyl 2-[6-fluoro-2-methyl-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetate

C22H19FN2O3S — CID 68588109

IUPACethyl 2-[6-fluoro-2-methyl-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetate
SMILESCCOC(=O)Cc1c(C)c(Sc2ccc(-c3ncco3)cc2)n2cc(F)ccc12
InChIInChI=1S/C22H19FN2O3S/c1-3-27-20(26)12-18-14(2)22(25-13-16(23)6-9-19(18)25)29-17-7-4-15(5-8-17)21-24-10-11-28-21/h4-11,13H,3,12H2,1-2H3
InChIKeyYRIGXAZTMZDPCX-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.30
Rot. Bonds6

About ethyl 2-[6-fluoro-2-methyl-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetate

ethyl 2-[6-fluoro-2-methyl-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetate (PubChem CID 68588109) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl 2-[6-fluoro-2-methyl-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-fluoro-2-methyl-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetate
PubChem CID68588109
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC Nameethyl 2-[6-fluoro-2-methyl-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetate
SMILESCCOC(=O)Cc1c(C)c(Sc2ccc(-c3ncco3)cc2)n2cc(F)ccc12
InChIInChI=1S/C22H19FN2O3S/c1-3-27-20(26)12-18-14(2)22(25-13-16(23)6-9-19(18)25)29-17-7-4-15(5-8-17)21-24-10-11-28-21/h4-11,13H,3,12H2,1-2H3
InChIKeyYRIGXAZTMZDPCX-UHFFFAOYSA-N
XLogP5.30
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-fluoro-2-methyl-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetate?
The IUPAC name of ethyl 2-[6-fluoro-2-methyl-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetate (CID 68588109) is ethyl 2-[6-fluoro-2-methyl-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-fluoro-2-methyl-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-fluoro-2-methyl-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetate is CCOC(=O)Cc1c(C)c(Sc2ccc(-c3ncco3)cc2)n2cc(F)ccc12.
What is the InChIKey of ethyl 2-[6-fluoro-2-methyl-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetate?
The InChIKey is YRIGXAZTMZDPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-3-27-20(26)12-18-14(2)22(25-13-16(23)6-9-19(18)25)29-17-7-4-15(5-8-17)21-24-10-11-28-21/h4-11,13H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[6-fluoro-2-methyl-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetate?
ethyl 2-[6-fluoro-2-methyl-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetate has a molecular weight of 410.47 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-fluoro-2-methyl-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetate is sourced from PubChem (CID 68588109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).