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

C14H16BrN3O5S — CID 171680201

IUPAC5-[2-(2-bromo-4-methoxyphenyl)acetyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
SMILESCOc1ccc(CC(=O)N2CCN3C(C2)C(=O)NS3(=O)=O)c(Br)c1
InChIInChI=1S/C14H16BrN3O5S/c1-23-10-3-2-9(11(15)7-10)6-13(19)17-4-5-18-12(8-17)14(20)16-24(18,21)22/h2-3,7,12H,4-6,8H2,1H3,(H,16,20)
InChIKeyVDPGVFSGTDRCDA-UHFFFAOYSA-N
MW418.27 g/mol
LogP-0.11
Rot. Bonds3

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

5-[2-(2-bromo-4-methoxyphenyl)acetyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one (PubChem CID 171680201) has the molecular formula C14H16BrN3O5S and a molecular weight of 418.27 g/mol. Its IUPAC name is 5-[2-(2-bromo-4-methoxyphenyl)acetyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one.

Molecular Properties

Compound Name5-[2-(2-bromo-4-methoxyphenyl)acetyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
PubChem CID171680201
Molecular FormulaC14H16BrN3O5S
Molecular Weight418.27 g/mol
Exact Mass417.00
IUPAC Name5-[2-(2-bromo-4-methoxyphenyl)acetyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
SMILESCOc1ccc(CC(=O)N2CCN3C(C2)C(=O)NS3(=O)=O)c(Br)c1
InChIInChI=1S/C14H16BrN3O5S/c1-23-10-3-2-9(11(15)7-10)6-13(19)17-4-5-18-12(8-17)14(20)16-24(18,21)22/h2-3,7,12H,4-6,8H2,1H3,(H,16,20)
InChIKeyVDPGVFSGTDRCDA-UHFFFAOYSA-N
XLogP-0.11
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-(2-bromo-4-methoxyphenyl)acetyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one with MolForge

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Related Compounds

CID 171680185
CID 171680185
CID 89762436
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CID 3609425
CID 3609425
CID 26763183
CID 26763183
CID 132438629
CID 132438629
CID 163159200
CID 163159200
CID 171143198
CID 171143198
CID 171326129
CID 171326129
CID 171680220
CID 171680220
CID 176516113
CID 176516113

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-bromo-4-methoxyphenyl)acetyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
The IUPAC name of 5-[2-(2-bromo-4-methoxyphenyl)acetyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one (CID 171680201) is 5-[2-(2-bromo-4-methoxyphenyl)acetyl]-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-[2-(2-bromo-4-methoxyphenyl)acetyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
The canonical SMILES for 5-[2-(2-bromo-4-methoxyphenyl)acetyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one is COc1ccc(CC(=O)N2CCN3C(C2)C(=O)NS3(=O)=O)c(Br)c1.
What is the InChIKey of 5-[2-(2-bromo-4-methoxyphenyl)acetyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
The InChIKey is VDPGVFSGTDRCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O5S/c1-23-10-3-2-9(11(15)7-10)6-13(19)17-4-5-18-12(8-17)14(20)16-24(18,21)22/h2-3,7,12H,4-6,8H2,1H3,(H,16,20).
What are the key properties of 5-[2-(2-bromo-4-methoxyphenyl)acetyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
5-[2-(2-bromo-4-methoxyphenyl)acetyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one has a molecular weight of 418.27 g/mol, XLogP of -0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-bromo-4-methoxyphenyl)acetyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one is sourced from PubChem (CID 171680201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).