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

C12H11N3O2S2 — CID 20874000

IUPAC7-(furan-2-ylmethylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CSCc3ccco3)nc2s1
InChIInChI=1S/C12H11N3O2S2/c1-8-14-15-11(16)5-9(13-12(15)19-8)6-18-7-10-3-2-4-17-10/h2-5H,6-7H2,1H3
InChIKeyXHWSJLSVLGGTQK-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.49
Rot. Bonds4

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

7-(furan-2-ylmethylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20874000) has the molecular formula C12H11N3O2S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 7-(furan-2-ylmethylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-(furan-2-ylmethylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20874000
Molecular FormulaC12H11N3O2S2
Molecular Weight293.37 g/mol
Exact Mass293.03
IUPAC Name7-(furan-2-ylmethylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CSCc3ccco3)nc2s1
InChIInChI=1S/C12H11N3O2S2/c1-8-14-15-11(16)5-9(13-12(15)19-8)6-18-7-10-3-2-4-17-10/h2-5H,6-7H2,1H3
InChIKeyXHWSJLSVLGGTQK-UHFFFAOYSA-N
XLogP2.49
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.49
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-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-(furan-2-ylmethylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20874000) is 7-(furan-2-ylmethylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-(furan-2-ylmethylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-(furan-2-ylmethylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nn2c(=O)cc(CSCc3ccco3)nc2s1.
What is the InChIKey of 7-(furan-2-ylmethylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XHWSJLSVLGGTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S2/c1-8-14-15-11(16)5-9(13-12(15)19-8)6-18-7-10-3-2-4-17-10/h2-5H,6-7H2,1H3.
What are the key properties of 7-(furan-2-ylmethylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-(furan-2-ylmethylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 293.37 g/mol, XLogP of 2.49, 4 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-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20874000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).