5-(4-bromo-3-chlorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one

C12H11BrClN3O4S — CID 171680207

IUPAC5-(4-bromo-3-chlorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
SMILESO=C1NS(=O)(=O)N2CCN(C(=O)c3ccc(Br)c(Cl)c3)CC12
InChIInChI=1S/C12H11BrClN3O4S/c13-8-2-1-7(5-9(8)14)12(19)16-3-4-17-10(6-16)11(18)15-22(17,20)21/h1-2,5,10H,3-4,6H2,(H,15,18)
InChIKeyNYFHTKPHNGINPU-UHFFFAOYSA-N
MW408.66 g/mol
LogP0.60
Rot. Bonds1

About 5-(4-bromo-3-chlorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one

5-(4-bromo-3-chlorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one (PubChem CID 171680207) has the molecular formula C12H11BrClN3O4S and a molecular weight of 408.66 g/mol. Its IUPAC name is 5-(4-bromo-3-chlorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one.

Molecular Properties

Compound Name5-(4-bromo-3-chlorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
PubChem CID171680207
Molecular FormulaC12H11BrClN3O4S
Molecular Weight408.66 g/mol
Exact Mass406.93
IUPAC Name5-(4-bromo-3-chlorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
SMILESO=C1NS(=O)(=O)N2CCN(C(=O)c3ccc(Br)c(Cl)c3)CC12
InChIInChI=1S/C12H11BrClN3O4S/c13-8-2-1-7(5-9(8)14)12(19)16-3-4-17-10(6-16)11(18)15-22(17,20)21/h1-2,5,10H,3-4,6H2,(H,15,18)
InChIKeyNYFHTKPHNGINPU-UHFFFAOYSA-N
XLogP0.60
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.66
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-chlorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
The IUPAC name of 5-(4-bromo-3-chlorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one (CID 171680207) is 5-(4-bromo-3-chlorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one.
What is the SMILES notation for 5-(4-bromo-3-chlorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
The canonical SMILES for 5-(4-bromo-3-chlorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one is O=C1NS(=O)(=O)N2CCN(C(=O)c3ccc(Br)c(Cl)c3)CC12.
What is the InChIKey of 5-(4-bromo-3-chlorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
The InChIKey is NYFHTKPHNGINPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O4S/c13-8-2-1-7(5-9(8)14)12(19)16-3-4-17-10(6-16)11(18)15-22(17,20)21/h1-2,5,10H,3-4,6H2,(H,15,18).
What are the key properties of 5-(4-bromo-3-chlorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
5-(4-bromo-3-chlorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one has a molecular weight of 408.66 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-chlorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one is sourced from PubChem (CID 171680207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).