ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate

C23H17FN4O3S2 — CID 59516543

IUPACethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate
SMILESCCOC(=O)c1c(=O)c2cc(F)c(SCCc3cnccn3)nc2n2c1sc1ccccc12
InChIInChI=1S/C23H17FN4O3S2/c1-2-31-23(30)18-19(29)14-11-15(24)21(32-10-7-13-12-25-8-9-26-13)27-20(14)28-16-5-3-4-6-17(16)33-22(18)28/h3-6,8-9,11-12H,2,7,10H2,1H3
InChIKeyYMYUNXUHRRESHS-UHFFFAOYSA-N
MW480.55 g/mol
LogP4.50
Rot. Bonds6

About ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate

ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate (PubChem CID 59516543) has the molecular formula C23H17FN4O3S2 and a molecular weight of 480.55 g/mol. Its IUPAC name is ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate
PubChem CID59516543
Molecular FormulaC23H17FN4O3S2
Molecular Weight480.55 g/mol
Exact Mass480.07
IUPAC Nameethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate
SMILESCCOC(=O)c1c(=O)c2cc(F)c(SCCc3cnccn3)nc2n2c1sc1ccccc12
InChIInChI=1S/C23H17FN4O3S2/c1-2-31-23(30)18-19(29)14-11-15(24)21(32-10-7-13-12-25-8-9-26-13)27-20(14)28-16-5-3-4-6-17(16)33-22(18)28/h3-6,8-9,11-12H,2,7,10H2,1H3
InChIKeyYMYUNXUHRRESHS-UHFFFAOYSA-N
XLogP4.50
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate?
The IUPAC name of ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate (CID 59516543) is ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate?
The canonical SMILES for ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate is CCOC(=O)c1c(=O)c2cc(F)c(SCCc3cnccn3)nc2n2c1sc1ccccc12.
What is the InChIKey of ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate?
The InChIKey is YMYUNXUHRRESHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O3S2/c1-2-31-23(30)18-19(29)14-11-15(24)21(32-10-7-13-12-25-8-9-26-13)27-20(14)28-16-5-3-4-6-17(16)33-22(18)28/h3-6,8-9,11-12H,2,7,10H2,1H3.
What are the key properties of ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate?
ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate has a molecular weight of 480.55 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate is sourced from PubChem (CID 59516543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).