2-(2-bromophenyl)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole

C17H13BrN4OS — CID 2493464

IUPAC2-(2-bromophenyl)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1ccc2nc(SCc3nnc(-c4ccccc4Br)o3)[nH]c2c1
InChIInChI=1S/C17H13BrN4OS/c1-10-6-7-13-14(8-10)20-17(19-13)24-9-15-21-22-16(23-15)11-4-2-3-5-12(11)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyFTZIBMPFJAXYCD-UHFFFAOYSA-N
MW401.29 g/mol
LogP4.98
Rot. Bonds4

About 2-(2-bromophenyl)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole

2-(2-bromophenyl)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 2493464) has the molecular formula C17H13BrN4OS and a molecular weight of 401.29 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID2493464
Molecular FormulaC17H13BrN4OS
Molecular Weight401.29 g/mol
Exact Mass400.00
IUPAC Name2-(2-bromophenyl)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1ccc2nc(SCc3nnc(-c4ccccc4Br)o3)[nH]c2c1
InChIInChI=1S/C17H13BrN4OS/c1-10-6-7-13-14(8-10)20-17(19-13)24-9-15-21-22-16(23-15)11-4-2-3-5-12(11)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyFTZIBMPFJAXYCD-UHFFFAOYSA-N
XLogP4.98
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromophenyl)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole (CID 2493464) is 2-(2-bromophenyl)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromophenyl)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole is Cc1ccc2nc(SCc3nnc(-c4ccccc4Br)o3)[nH]c2c1.
What is the InChIKey of 2-(2-bromophenyl)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is FTZIBMPFJAXYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4OS/c1-10-6-7-13-14(8-10)20-17(19-13)24-9-15-21-22-16(23-15)11-4-2-3-5-12(11)18/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 2-(2-bromophenyl)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole?
2-(2-bromophenyl)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 401.29 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2493464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).