1-[4-[(2-bromoimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methylamino]phenyl]ethanone

C13H11BrN4OS — CID 67336252

IUPAC1-[4-[(2-bromoimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(NCc2cn3nc(Br)sc3n2)cc1
InChIInChI=1S/C13H11BrN4OS/c1-8(19)9-2-4-10(5-3-9)15-6-11-7-18-13(16-11)20-12(14)17-18/h2-5,7,15H,6H2,1H3
InChIKeyUWNOADVFQCFTKZ-UHFFFAOYSA-N
MW351.23 g/mol
LogP3.37
Rot. Bonds4

About 1-[4-[(2-bromoimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methylamino]phenyl]ethanone

1-[4-[(2-bromoimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methylamino]phenyl]ethanone (PubChem CID 67336252) has the molecular formula C13H11BrN4OS and a molecular weight of 351.23 g/mol. Its IUPAC name is 1-[4-[(2-bromoimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-bromoimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methylamino]phenyl]ethanone
PubChem CID67336252
Molecular FormulaC13H11BrN4OS
Molecular Weight351.23 g/mol
Exact Mass349.98
IUPAC Name1-[4-[(2-bromoimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(NCc2cn3nc(Br)sc3n2)cc1
InChIInChI=1S/C13H11BrN4OS/c1-8(19)9-2-4-10(5-3-9)15-6-11-7-18-13(16-11)20-12(14)17-18/h2-5,7,15H,6H2,1H3
InChIKeyUWNOADVFQCFTKZ-UHFFFAOYSA-N
XLogP3.37
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-bromoimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methylamino]phenyl]ethanone?
The IUPAC name of 1-[4-[(2-bromoimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methylamino]phenyl]ethanone (CID 67336252) is 1-[4-[(2-bromoimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methylamino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(2-bromoimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methylamino]phenyl]ethanone?
The canonical SMILES for 1-[4-[(2-bromoimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methylamino]phenyl]ethanone is CC(=O)c1ccc(NCc2cn3nc(Br)sc3n2)cc1.
What is the InChIKey of 1-[4-[(2-bromoimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methylamino]phenyl]ethanone?
The InChIKey is UWNOADVFQCFTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4OS/c1-8(19)9-2-4-10(5-3-9)15-6-11-7-18-13(16-11)20-12(14)17-18/h2-5,7,15H,6H2,1H3.
What are the key properties of 1-[4-[(2-bromoimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methylamino]phenyl]ethanone?
1-[4-[(2-bromoimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methylamino]phenyl]ethanone has a molecular weight of 351.23 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-bromoimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methylamino]phenyl]ethanone is sourced from PubChem (CID 67336252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).