2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide

C18H17BrN4O2S2 — CID 24520693

IUPAC2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
SMILESO=C(CSc1nnc(Nc2cccc(Br)c2)s1)NCCOc1ccccc1
InChIInChI=1S/C18H17BrN4O2S2/c19-13-5-4-6-14(11-13)21-17-22-23-18(27-17)26-12-16(24)20-9-10-25-15-7-2-1-3-8-15/h1-8,11H,9-10,12H2,(H,20,24)(H,21,22)
InChIKeyAYHHPVNDYIHZLJ-UHFFFAOYSA-N
MW465.40 g/mol
LogP4.33
Rot. Bonds9

About 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide

2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide (PubChem CID 24520693) has the molecular formula C18H17BrN4O2S2 and a molecular weight of 465.40 g/mol. Its IUPAC name is 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
PubChem CID24520693
Molecular FormulaC18H17BrN4O2S2
Molecular Weight465.40 g/mol
Exact Mass464.00
IUPAC Name2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
SMILESO=C(CSc1nnc(Nc2cccc(Br)c2)s1)NCCOc1ccccc1
InChIInChI=1S/C18H17BrN4O2S2/c19-13-5-4-6-14(11-13)21-17-22-23-18(27-17)26-12-16(24)20-9-10-25-15-7-2-1-3-8-15/h1-8,11H,9-10,12H2,(H,20,24)(H,21,22)
InChIKeyAYHHPVNDYIHZLJ-UHFFFAOYSA-N
XLogP4.33
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 54.33
H-Bond Donors ≤ 52
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-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 40739118
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 27189567
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2644921
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
CID 24520634
N-(3-bromophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23856029
N-(4-bromophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16518890
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 30079017
N-(3-ethoxypropyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17406991
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 4853418
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 38916745
1-[2-[2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 16570959
N-[2-(3-methylphenoxy)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 51184240

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide?
The IUPAC name of 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide (CID 24520693) is 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide.
What is the SMILES notation for 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide?
The canonical SMILES for 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide is O=C(CSc1nnc(Nc2cccc(Br)c2)s1)NCCOc1ccccc1.
What is the InChIKey of 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide?
The InChIKey is AYHHPVNDYIHZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O2S2/c19-13-5-4-6-14(11-13)21-17-22-23-18(27-17)26-12-16(24)20-9-10-25-15-7-2-1-3-8-15/h1-8,11H,9-10,12H2,(H,20,24)(H,21,22).
What are the key properties of 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide?
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide has a molecular weight of 465.40 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide is sourced from PubChem (CID 24520693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).