N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide

C17H14BrN3O2S2 — CID 3548946

IUPACN-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)Nc1nnc(SCc2ccc(Br)cc2)s1
InChIInChI=1S/C17H14BrN3O2S2/c18-13-8-6-12(7-9-13)11-24-17-21-20-16(25-17)19-15(22)10-23-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,19,20,22)
InChIKeyYBAXNKUGSSUXFR-UHFFFAOYSA-N
MW436.36 g/mol
LogP4.61
Rot. Bonds7

About N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide

N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide (PubChem CID 3548946) has the molecular formula C17H14BrN3O2S2 and a molecular weight of 436.36 g/mol. Its IUPAC name is N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide
PubChem CID3548946
Molecular FormulaC17H14BrN3O2S2
Molecular Weight436.36 g/mol
Exact Mass434.97
IUPAC NameN-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)Nc1nnc(SCc2ccc(Br)cc2)s1
InChIInChI=1S/C17H14BrN3O2S2/c18-13-8-6-12(7-9-13)11-24-17-21-20-16(25-17)19-15(22)10-23-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,19,20,22)
InChIKeyYBAXNKUGSSUXFR-UHFFFAOYSA-N
XLogP4.61
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide?
The IUPAC name of N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide (CID 3548946) is N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide is O=C(COc1ccccc1)Nc1nnc(SCc2ccc(Br)cc2)s1.
What is the InChIKey of N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide?
The InChIKey is YBAXNKUGSSUXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2S2/c18-13-8-6-12(7-9-13)11-24-17-21-20-16(25-17)19-15(22)10-23-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,19,20,22).
What are the key properties of N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide?
N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide has a molecular weight of 436.36 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 3548946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).