1-[2-[2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]phenyl]ethanone

C18H16BrN3O2S2 — CID 16570959

IUPAC1-[2-[2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSc1nnc(Nc2cccc(Br)c2)s1
InChIInChI=1S/C18H16BrN3O2S2/c1-12(23)15-7-2-3-8-16(15)24-9-10-25-18-22-21-17(26-18)20-14-6-4-5-13(19)11-14/h2-8,11H,9-10H2,1H3,(H,20,21)
InChIKeyLUSJDGWQYUBXBT-UHFFFAOYSA-N
MW450.38 g/mol
LogP5.42
Rot. Bonds8

About 1-[2-[2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]phenyl]ethanone

1-[2-[2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]phenyl]ethanone (PubChem CID 16570959) has the molecular formula C18H16BrN3O2S2 and a molecular weight of 450.38 g/mol. Its IUPAC name is 1-[2-[2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]phenyl]ethanone
PubChem CID16570959
Molecular FormulaC18H16BrN3O2S2
Molecular Weight450.38 g/mol
Exact Mass448.99
IUPAC Name1-[2-[2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSc1nnc(Nc2cccc(Br)c2)s1
InChIInChI=1S/C18H16BrN3O2S2/c1-12(23)15-7-2-3-8-16(15)24-9-10-25-18-22-21-17(26-18)20-14-6-4-5-13(19)11-14/h2-8,11H,9-10H2,1H3,(H,20,21)
InChIKeyLUSJDGWQYUBXBT-UHFFFAOYSA-N
XLogP5.42
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.38
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 24520693
1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone
CID 43412618
N-[3-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 46596252
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 27189567
4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
CID 7503610
5-(2-phenoxyethylsulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine
CID 2161516
N-(3-bromophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23856029
4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
CID 28916143
ethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 60600433
5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 3321673
N-[3-[[5-[3-(4-methoxyphenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 55570782
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 46679652

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]phenyl]ethanone (CID 16570959) is 1-[2-[2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]phenyl]ethanone is CC(=O)c1ccccc1OCCSc1nnc(Nc2cccc(Br)c2)s1.
What is the InChIKey of 1-[2-[2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]phenyl]ethanone?
The InChIKey is LUSJDGWQYUBXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S2/c1-12(23)15-7-2-3-8-16(15)24-9-10-25-18-22-21-17(26-18)20-14-6-4-5-13(19)11-14/h2-8,11H,9-10H2,1H3,(H,20,21).
What are the key properties of 1-[2-[2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]phenyl]ethanone?
1-[2-[2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]phenyl]ethanone has a molecular weight of 450.38 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 16570959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).