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

C19H11F3N2O4S — CID 4855402

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C19H11F3N2O4S/c20-19(21,22)12-3-1-2-11(8-12)14-4-5-15(28-14)17(26)27-10-13-9-16(25)24-6-7-29-18(24)23-13/h1-9H,10H2
InChIKeyYXTYKKZXBWEBEJ-UHFFFAOYSA-N
MW420.37 g/mol
LogP4.39
Rot. Bonds4

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

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate (PubChem CID 4855402) has the molecular formula C19H11F3N2O4S and a molecular weight of 420.37 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
PubChem CID4855402
Molecular FormulaC19H11F3N2O4S
Molecular Weight420.37 g/mol
Exact Mass420.04
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C19H11F3N2O4S/c20-19(21,22)12-3-1-2-11(8-12)14-4-5-15(28-14)17(26)27-10-13-9-16(25)24-6-7-29-18(24)23-13/h1-9H,10H2
InChIKeyYXTYKKZXBWEBEJ-UHFFFAOYSA-N
XLogP4.39
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 54.39
H-Bond Donors ≤ 50
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 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate (CID 4855402) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate is O=C(OCc1cc(=O)n2ccsc2n1)c1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
The InChIKey is YXTYKKZXBWEBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N2O4S/c20-19(21,22)12-3-1-2-11(8-12)14-4-5-15(28-14)17(26)27-10-13-9-16(25)24-6-7-29-18(24)23-13/h1-9H,10H2.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate has a molecular weight of 420.37 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 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 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate is sourced from PubChem (CID 4855402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).