7-(furan-2-ylmethylsulfanylmethyl)-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H13N3O2S2 — CID 20874091

IUPAC7-(furan-2-ylmethylsulfanylmethyl)-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CSCc2ccco2)nc2sc(-c3ccccc3)nn12
InChIInChI=1S/C17H13N3O2S2/c21-15-9-13(10-23-11-14-7-4-8-22-14)18-17-20(15)19-16(24-17)12-5-2-1-3-6-12/h1-9H,10-11H2
InChIKeyWIVJLCZVGCJYOL-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.84
Rot. Bonds5

About 7-(furan-2-ylmethylsulfanylmethyl)-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-(furan-2-ylmethylsulfanylmethyl)-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20874091) has the molecular formula C17H13N3O2S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 7-(furan-2-ylmethylsulfanylmethyl)-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-(furan-2-ylmethylsulfanylmethyl)-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20874091
Molecular FormulaC17H13N3O2S2
Molecular Weight355.44 g/mol
Exact Mass355.04
IUPAC Name7-(furan-2-ylmethylsulfanylmethyl)-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CSCc2ccco2)nc2sc(-c3ccccc3)nn12
InChIInChI=1S/C17H13N3O2S2/c21-15-9-13(10-23-11-14-7-4-8-22-14)18-17-20(15)19-16(24-17)12-5-2-1-3-6-12/h1-9H,10-11H2
InChIKeyWIVJLCZVGCJYOL-UHFFFAOYSA-N
XLogP3.84
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-ylmethylsulfanylmethyl)-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-(furan-2-ylmethylsulfanylmethyl)-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20874091) is 7-(furan-2-ylmethylsulfanylmethyl)-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-(furan-2-ylmethylsulfanylmethyl)-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-(furan-2-ylmethylsulfanylmethyl)-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=c1cc(CSCc2ccco2)nc2sc(-c3ccccc3)nn12.
What is the InChIKey of 7-(furan-2-ylmethylsulfanylmethyl)-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WIVJLCZVGCJYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S2/c21-15-9-13(10-23-11-14-7-4-8-22-14)18-17-20(15)19-16(24-17)12-5-2-1-3-6-12/h1-9H,10-11H2.
What are the key properties of 7-(furan-2-ylmethylsulfanylmethyl)-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-(furan-2-ylmethylsulfanylmethyl)-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 355.44 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-ylmethylsulfanylmethyl)-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20874091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).