(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate

C17H12FN3O4S — CID 51514522

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
SMILESO=C1C[C@H](C(=O)OCc2cc(=O)n3ccsc3n2)c2ccc(F)cc2N1
InChIInChI=1S/C17H12FN3O4S/c18-9-1-2-11-12(7-14(22)20-13(11)5-9)16(24)25-8-10-6-15(23)21-3-4-26-17(21)19-10/h1-6,12H,7-8H2,(H,20,22)/t12-/m0/s1
InChIKeyQJHDXLYUEWBFHR-LBPRGKRZSA-N
MW373.37 g/mol
LogP2.06
Rot. Bonds3

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate (PubChem CID 51514522) has the molecular formula C17H12FN3O4S and a molecular weight of 373.37 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
PubChem CID51514522
Molecular FormulaC17H12FN3O4S
Molecular Weight373.37 g/mol
Exact Mass373.05
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
SMILESO=C1C[C@H](C(=O)OCc2cc(=O)n3ccsc3n2)c2ccc(F)cc2N1
InChIInChI=1S/C17H12FN3O4S/c18-9-1-2-11-12(7-14(22)20-13(11)5-9)16(24)25-8-10-6-15(23)21-3-4-26-17(21)19-10/h1-6,12H,7-8H2,(H,20,22)/t12-/m0/s1
InChIKeyQJHDXLYUEWBFHR-LBPRGKRZSA-N
XLogP2.06
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate (CID 51514522) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate is O=C1C[C@H](C(=O)OCc2cc(=O)n3ccsc3n2)c2ccc(F)cc2N1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The InChIKey is QJHDXLYUEWBFHR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H12FN3O4S/c18-9-1-2-11-12(7-14(22)20-13(11)5-9)16(24)25-8-10-6-15(23)21-3-4-26-17(21)19-10/h1-6,12H,7-8H2,(H,20,22)/t12-/m0/s1.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate has a molecular weight of 373.37 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate is sourced from PubChem (CID 51514522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).