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

C21H13N3O4S — CID 2659548

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(furan-2-yl)quinoline-4-carboxylate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1cc(-c2ccco2)nc2ccccc12
InChIInChI=1S/C21H13N3O4S/c25-19-10-13(22-21-24(19)7-9-29-21)12-28-20(26)15-11-17(18-6-3-8-27-18)23-16-5-2-1-4-14(15)16/h1-11H,12H2
InChIKeyCRDYDSBISXOVMR-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.92
Rot. Bonds4

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

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(furan-2-yl)quinoline-4-carboxylate (PubChem CID 2659548) has the molecular formula C21H13N3O4S and a molecular weight of 403.42 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(furan-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(furan-2-yl)quinoline-4-carboxylate
PubChem CID2659548
Molecular FormulaC21H13N3O4S
Molecular Weight403.42 g/mol
Exact Mass403.06
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(furan-2-yl)quinoline-4-carboxylate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1cc(-c2ccco2)nc2ccccc12
InChIInChI=1S/C21H13N3O4S/c25-19-10-13(22-21-24(19)7-9-29-21)12-28-20(26)15-11-17(18-6-3-8-27-18)23-16-5-2-1-4-14(15)16/h1-11H,12H2
InChIKeyCRDYDSBISXOVMR-UHFFFAOYSA-N
XLogP3.92
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,4-dimethylphenyl)quinoline-4-carboxylate
CID 16544047
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(furan-2-yl)quinoline-4-carboxylate
CID 8761884
(1,3-dioxoisoindol-2-yl)methyl 2-(furan-2-yl)quinoline-4-carboxylate
CID 7825277
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 8651884
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(furan-2-yl)quinoline-4-carboxylate
CID 2089799
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl quinoline-2-carboxylate
CID 2653730
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-oxochromene-3-carboxylate
CID 3878538
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylsulfanylbenzoate
CID 2641473
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(thiophene-2-carbonyl)benzoate
CID 46811947
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(furan-2-yl)quinoline-4-carboxylate
CID 8761958
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 2684688
(2-anilino-2-oxoethyl) 2-(furan-2-yl)quinoline-4-carboxylate
CID 2353514

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(furan-2-yl)quinoline-4-carboxylate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(furan-2-yl)quinoline-4-carboxylate (CID 2659548) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(furan-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(furan-2-yl)quinoline-4-carboxylate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(furan-2-yl)quinoline-4-carboxylate is O=C(OCc1cc(=O)n2ccsc2n1)c1cc(-c2ccco2)nc2ccccc12.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(furan-2-yl)quinoline-4-carboxylate?
The InChIKey is CRDYDSBISXOVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O4S/c25-19-10-13(22-21-24(19)7-9-29-21)12-28-20(26)15-11-17(18-6-3-8-27-18)23-16-5-2-1-4-14(15)16/h1-11H,12H2.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(furan-2-yl)quinoline-4-carboxylate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(furan-2-yl)quinoline-4-carboxylate has a molecular weight of 403.42 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(furan-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 2659548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).