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

C14H13N3OS2 — CID 20874079

IUPAC7-(benzylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CSCc3ccccc3)nc2s1
InChIInChI=1S/C14H13N3OS2/c1-10-16-17-13(18)7-12(15-14(17)20-10)9-19-8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3
InChIKeyPOXLNYFGSTYCTA-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.89
Rot. Bonds4

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

7-(benzylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20874079) has the molecular formula C14H13N3OS2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 7-(benzylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-(benzylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20874079
Molecular FormulaC14H13N3OS2
Molecular Weight303.41 g/mol
Exact Mass303.05
IUPAC Name7-(benzylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CSCc3ccccc3)nc2s1
InChIInChI=1S/C14H13N3OS2/c1-10-16-17-13(18)7-12(15-14(17)20-10)9-19-8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3
InChIKeyPOXLNYFGSTYCTA-UHFFFAOYSA-N
XLogP2.89
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(benzylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-(benzylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20874079) is 7-(benzylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-(benzylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-(benzylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nn2c(=O)cc(CSCc3ccccc3)nc2s1.
What is the InChIKey of 7-(benzylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is POXLNYFGSTYCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS2/c1-10-16-17-13(18)7-12(15-14(17)20-10)9-19-8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3.
What are the key properties of 7-(benzylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-(benzylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 303.41 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20874079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).