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

C18H12FN3O4S — CID 9385276

IUPAC(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate
SMILESCc1cc(=O)n2nc(COC(=O)c3ccc(-c4ccccc4F)o3)sc2n1
InChIInChI=1S/C18H12FN3O4S/c1-10-8-16(23)22-18(20-10)27-15(21-22)9-25-17(24)14-7-6-13(26-14)11-4-2-3-5-12(11)19/h2-8H,9H2,1H3
InChIKeyGZHNVTIPAGXRMY-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.22
Rot. Bonds4

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

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate (PubChem CID 9385276) has the molecular formula C18H12FN3O4S and a molecular weight of 385.38 g/mol. Its IUPAC name is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate
PubChem CID9385276
Molecular FormulaC18H12FN3O4S
Molecular Weight385.38 g/mol
Exact Mass385.05
IUPAC Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate
SMILESCc1cc(=O)n2nc(COC(=O)c3ccc(-c4ccccc4F)o3)sc2n1
InChIInChI=1S/C18H12FN3O4S/c1-10-8-16(23)22-18(20-10)27-15(21-22)9-25-17(24)14-7-6-13(26-14)11-4-2-3-5-12(11)19/h2-8H,9H2,1H3
InChIKeyGZHNVTIPAGXRMY-UHFFFAOYSA-N
XLogP3.22
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate?
The IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate (CID 9385276) is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate.
What is the SMILES notation for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate?
The canonical SMILES for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate is Cc1cc(=O)n2nc(COC(=O)c3ccc(-c4ccccc4F)o3)sc2n1.
What is the InChIKey of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate?
The InChIKey is GZHNVTIPAGXRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O4S/c1-10-8-16(23)22-18(20-10)27-15(21-22)9-25-17(24)14-7-6-13(26-14)11-4-2-3-5-12(11)19/h2-8H,9H2,1H3.
What are the key properties of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate?
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate has a molecular weight of 385.38 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate is sourced from PubChem (CID 9385276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).