6-bromo-7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C12H8BrN3OS — CID 792220

IUPAC6-bromo-7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nc2sc(-c3ccccc3)nn2c(=O)c1Br
InChIInChI=1S/C12H8BrN3OS/c1-7-9(13)11(17)16-12(14-7)18-10(15-16)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyGUGVCERVYNWYFX-UHFFFAOYSA-N
MW322.19 g/mol
LogP2.89
Rot. Bonds1

About 6-bromo-7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

6-bromo-7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 792220) has the molecular formula C12H8BrN3OS and a molecular weight of 322.19 g/mol. Its IUPAC name is 6-bromo-7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-bromo-7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID792220
Molecular FormulaC12H8BrN3OS
Molecular Weight322.19 g/mol
Exact Mass320.96
IUPAC Name6-bromo-7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nc2sc(-c3ccccc3)nn2c(=O)c1Br
InChIInChI=1S/C12H8BrN3OS/c1-7-9(13)11(17)16-12(14-7)18-10(15-16)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyGUGVCERVYNWYFX-UHFFFAOYSA-N
XLogP2.89
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-bromo-7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 792220) is 6-bromo-7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-bromo-7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-bromo-7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nc2sc(-c3ccccc3)nn2c(=O)c1Br.
What is the InChIKey of 6-bromo-7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is GUGVCERVYNWYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3OS/c1-7-9(13)11(17)16-12(14-7)18-10(15-16)8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of 6-bromo-7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
6-bromo-7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 322.19 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 792220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).