3-(1H-benzimidazol-2-ylsulfanylmethyl)-5-(3-bromophenyl)-1,2,4-oxadiazole

C16H11BrN4OS — CID 10407861

IUPAC3-(1H-benzimidazol-2-ylsulfanylmethyl)-5-(3-bromophenyl)-1,2,4-oxadiazole
SMILESBrc1cccc(-c2nc(CSc3nc4ccccc4[nH]3)no2)c1
InChIInChI=1S/C16H11BrN4OS/c17-11-5-3-4-10(8-11)15-20-14(21-22-15)9-23-16-18-12-6-1-2-7-13(12)19-16/h1-8H,9H2,(H,18,19)
InChIKeyPWLKNSZTBIQRQB-UHFFFAOYSA-N
MW387.26 g/mol
LogP4.67
Rot. Bonds4

About 3-(1H-benzimidazol-2-ylsulfanylmethyl)-5-(3-bromophenyl)-1,2,4-oxadiazole

3-(1H-benzimidazol-2-ylsulfanylmethyl)-5-(3-bromophenyl)-1,2,4-oxadiazole (PubChem CID 10407861) has the molecular formula C16H11BrN4OS and a molecular weight of 387.26 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylsulfanylmethyl)-5-(3-bromophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylsulfanylmethyl)-5-(3-bromophenyl)-1,2,4-oxadiazole
PubChem CID10407861
Molecular FormulaC16H11BrN4OS
Molecular Weight387.26 g/mol
Exact Mass385.98
IUPAC Name3-(1H-benzimidazol-2-ylsulfanylmethyl)-5-(3-bromophenyl)-1,2,4-oxadiazole
SMILESBrc1cccc(-c2nc(CSc3nc4ccccc4[nH]3)no2)c1
InChIInChI=1S/C16H11BrN4OS/c17-11-5-3-4-10(8-11)15-20-14(21-22-15)9-23-16-18-12-6-1-2-7-13(12)19-16/h1-8H,9H2,(H,18,19)
InChIKeyPWLKNSZTBIQRQB-UHFFFAOYSA-N
XLogP4.67
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-methoxyphenyl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 10020896
3-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 10449854
2-[(2,4-dibromophenyl)methylsulfanyl]-1H-benzimidazole;hydrobromide
CID 45135788
3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 54095590
4-(1H-benzimidazol-2-ylsulfanylmethyl)-2-phenyl-1,3-oxazole
CID 31710146
5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-butyl-1,2,4-oxadiazole
CID 30469751
2-(3-bromophenyl)-1H-benzimidazole;ethane
CID 143816010
2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 673905
2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1H-benzimidazole
CID 11573605
3-(3-bromophenyl)-1H-quinoxalin-2-one
CID 11738152
2-(1H-benzimidazol-2-ylsulfanyl)ethanamine;hydrochloride
CID 86262361
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-5-(3-bromophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-5-(3-bromophenyl)-1,2,4-oxadiazole (CID 10407861) is 3-(1H-benzimidazol-2-ylsulfanylmethyl)-5-(3-bromophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-5-(3-bromophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-5-(3-bromophenyl)-1,2,4-oxadiazole is Brc1cccc(-c2nc(CSc3nc4ccccc4[nH]3)no2)c1.
What is the InChIKey of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-5-(3-bromophenyl)-1,2,4-oxadiazole?
The InChIKey is PWLKNSZTBIQRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4OS/c17-11-5-3-4-10(8-11)15-20-14(21-22-15)9-23-16-18-12-6-1-2-7-13(12)19-16/h1-8H,9H2,(H,18,19).
What are the key properties of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-5-(3-bromophenyl)-1,2,4-oxadiazole?
3-(1H-benzimidazol-2-ylsulfanylmethyl)-5-(3-bromophenyl)-1,2,4-oxadiazole has a molecular weight of 387.26 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-5-(3-bromophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 10407861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).