2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C16H14BrN5O2S2 — CID 121050007

IUPAC2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCSc1nnc(NC(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)s1
InChIInChI=1S/C16H14BrN5O2S2/c1-2-25-16-20-19-15(26-16)18-13(23)9-22-14(24)8-7-12(21-22)10-3-5-11(17)6-4-10/h3-8H,2,9H2,1H3,(H,18,19,23)
InChIKeyBVUCMVWCCOWBFA-UHFFFAOYSA-N
MW452.36 g/mol
LogP3.28
Rot. Bonds6

About 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 121050007) has the molecular formula C16H14BrN5O2S2 and a molecular weight of 452.36 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID121050007
Molecular FormulaC16H14BrN5O2S2
Molecular Weight452.36 g/mol
Exact Mass450.98
IUPAC Name2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCSc1nnc(NC(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)s1
InChIInChI=1S/C16H14BrN5O2S2/c1-2-25-16-20-19-15(26-16)18-13(23)9-22-14(24)8-7-12(21-22)10-3-5-11(17)6-4-10/h3-8H,2,9H2,1H3,(H,18,19,23)
InChIKeyBVUCMVWCCOWBFA-UHFFFAOYSA-N
XLogP3.28
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 121050956
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 121050018
2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1245551
2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 56723836
2-[3-(3-bromophenyl)-6-oxopyridazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 41376306
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 121075974
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 7662212
N-(4-bromophenyl)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7660079
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 46923304
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 7663496
ethyl 4-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 41376414
N-(4-bromo-2-fluorophenyl)-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetamide
CID 46923283

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 121050007) is 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCSc1nnc(NC(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)s1.
What is the InChIKey of 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is BVUCMVWCCOWBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O2S2/c1-2-25-16-20-19-15(26-16)18-13(23)9-22-14(24)8-7-12(21-22)10-3-5-11(17)6-4-10/h3-8H,2,9H2,1H3,(H,18,19,23).
What are the key properties of 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 452.36 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 121050007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).