2-(2-bromophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,3,4-oxadiazole

C17H10BrN5OS2 — CID 2612694

IUPAC2-(2-bromophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,3,4-oxadiazole
SMILESBrc1ccccc1-c1nnc(CSc2nnc3sc4ccccc4n23)o1
InChIInChI=1S/C17H10BrN5OS2/c18-11-6-2-1-5-10(11)15-20-19-14(24-15)9-25-16-21-22-17-23(16)12-7-3-4-8-13(12)26-17/h1-8H,9H2
InChIKeySDPCBEFDYAUNKL-UHFFFAOYSA-N
MW444.34 g/mol
LogP5.05
Rot. Bonds4

About 2-(2-bromophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,3,4-oxadiazole

2-(2-bromophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,3,4-oxadiazole (PubChem CID 2612694) has the molecular formula C17H10BrN5OS2 and a molecular weight of 444.34 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,3,4-oxadiazole
PubChem CID2612694
Molecular FormulaC17H10BrN5OS2
Molecular Weight444.34 g/mol
Exact Mass442.95
IUPAC Name2-(2-bromophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,3,4-oxadiazole
SMILESBrc1ccccc1-c1nnc(CSc2nnc3sc4ccccc4n23)o1
InChIInChI=1S/C17H10BrN5OS2/c18-11-6-2-1-5-10(11)15-20-19-14(24-15)9-25-16-21-22-17-23(16)12-7-3-4-8-13(12)26-17/h1-8H,9H2
InChIKeySDPCBEFDYAUNKL-UHFFFAOYSA-N
XLogP5.05
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.34
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-((Benzo[d]thiazol-2-ylmethyl)thio)-5-(2-bromophenyl)-1,3,4-oxadiazole
CID 2531424
2-[3-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5-(4-bromophenyl)-1,3,4-oxadiazole
CID 73426127
N-(6-bromo-1,3-benzothiazol-2-yl)-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3277038
N-(6-bromo-1,3-benzothiazol-2-yl)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4033537
N-(6-bromo-1,3-benzothiazol-2-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5097669
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 112775052
2-(2-Bromophenyl)-5-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2082900
2-Phenyl-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 2419145
2-(1,3-Benzothiazol-2-ylsulfanylmethyl)-5-(2-bromophenyl)-1,3,4-oxadiazole
CID 2516060
5-Bromo-3-methyl-6-{[(5-phenyl-1,3,4-oxadiazol-2-yl)thio]methyl}imidazo[2,1-b][1,3]thiazole
CID 7114123
N-(1,3-benzothiazol-2-yl)-2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1286640
2-(4-Chlorophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 2427104

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,3,4-oxadiazole (CID 2612694) is 2-(2-bromophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,3,4-oxadiazole is Brc1ccccc1-c1nnc(CSc2nnc3sc4ccccc4n23)o1.
What is the InChIKey of 2-(2-bromophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,3,4-oxadiazole?
The InChIKey is SDPCBEFDYAUNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrN5OS2/c18-11-6-2-1-5-10(11)15-20-19-14(24-15)9-25-16-21-22-17-23(16)12-7-3-4-8-13(12)26-17/h1-8H,9H2.
What are the key properties of 2-(2-bromophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,3,4-oxadiazole?
2-(2-bromophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,3,4-oxadiazole has a molecular weight of 444.34 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 2612694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).