ethyl 10-chloro-3-fluoro-5-oxo-2-pyrrolidin-1-yl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate

C21H17ClFN3O3S — CID 59516622

IUPACethyl 10-chloro-3-fluoro-5-oxo-2-pyrrolidin-1-yl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate
SMILESCCOC(=O)c1c(=O)c2cc(F)c(N3CCCC3)nc2n2c1sc1ccc(Cl)cc12
InChIInChI=1S/C21H17ClFN3O3S/c1-2-29-21(28)16-17(27)12-10-13(23)19(25-7-3-4-8-25)24-18(12)26-14-9-11(22)5-6-15(14)30-20(16)26/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyQKBRTGRJLUOKLA-UHFFFAOYSA-N
MW445.90 g/mol
LogP4.63
Rot. Bonds3

About ethyl 10-chloro-3-fluoro-5-oxo-2-pyrrolidin-1-yl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate

ethyl 10-chloro-3-fluoro-5-oxo-2-pyrrolidin-1-yl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate (PubChem CID 59516622) has the molecular formula C21H17ClFN3O3S and a molecular weight of 445.90 g/mol. Its IUPAC name is ethyl 10-chloro-3-fluoro-5-oxo-2-pyrrolidin-1-yl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 10-chloro-3-fluoro-5-oxo-2-pyrrolidin-1-yl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate
PubChem CID59516622
Molecular FormulaC21H17ClFN3O3S
Molecular Weight445.90 g/mol
Exact Mass445.07
IUPAC Nameethyl 10-chloro-3-fluoro-5-oxo-2-pyrrolidin-1-yl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate
SMILESCCOC(=O)c1c(=O)c2cc(F)c(N3CCCC3)nc2n2c1sc1ccc(Cl)cc12
InChIInChI=1S/C21H17ClFN3O3S/c1-2-29-21(28)16-17(27)12-10-13(23)19(25-7-3-4-8-25)24-18(12)26-14-9-11(22)5-6-15(14)30-20(16)26/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyQKBRTGRJLUOKLA-UHFFFAOYSA-N
XLogP4.63
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-chloro-3-fluoro-5-oxo-2-pyrrolidin-1-yl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate?
The IUPAC name of ethyl 10-chloro-3-fluoro-5-oxo-2-pyrrolidin-1-yl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate (CID 59516622) is ethyl 10-chloro-3-fluoro-5-oxo-2-pyrrolidin-1-yl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate.
What is the SMILES notation for ethyl 10-chloro-3-fluoro-5-oxo-2-pyrrolidin-1-yl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate?
The canonical SMILES for ethyl 10-chloro-3-fluoro-5-oxo-2-pyrrolidin-1-yl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate is CCOC(=O)c1c(=O)c2cc(F)c(N3CCCC3)nc2n2c1sc1ccc(Cl)cc12.
What is the InChIKey of ethyl 10-chloro-3-fluoro-5-oxo-2-pyrrolidin-1-yl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate?
The InChIKey is QKBRTGRJLUOKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O3S/c1-2-29-21(28)16-17(27)12-10-13(23)19(25-7-3-4-8-25)24-18(12)26-14-9-11(22)5-6-15(14)30-20(16)26/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of ethyl 10-chloro-3-fluoro-5-oxo-2-pyrrolidin-1-yl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate?
ethyl 10-chloro-3-fluoro-5-oxo-2-pyrrolidin-1-yl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate has a molecular weight of 445.90 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-chloro-3-fluoro-5-oxo-2-pyrrolidin-1-yl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate is sourced from PubChem (CID 59516622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).