6-[(5-bromobenzimidazol-1-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole

C16H12BrN3OS2 — CID 86681075

IUPAC6-[(5-bromobenzimidazol-1-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole
SMILESCS(=O)c1nc2ccc(Cn3cnc4cc(Br)ccc43)cc2s1
InChIInChI=1S/C16H12BrN3OS2/c1-23(21)16-19-12-4-2-10(6-15(12)22-16)8-20-9-18-13-7-11(17)3-5-14(13)20/h2-7,9H,8H2,1H3
InChIKeyVVARZOQXMZPKBU-UHFFFAOYSA-N
MW406.33 g/mol
LogP4.19
Rot. Bonds3

About 6-[(5-bromobenzimidazol-1-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole

6-[(5-bromobenzimidazol-1-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole (PubChem CID 86681075) has the molecular formula C16H12BrN3OS2 and a molecular weight of 406.33 g/mol. Its IUPAC name is 6-[(5-bromobenzimidazol-1-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-[(5-bromobenzimidazol-1-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole
PubChem CID86681075
Molecular FormulaC16H12BrN3OS2
Molecular Weight406.33 g/mol
Exact Mass404.96
IUPAC Name6-[(5-bromobenzimidazol-1-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole
SMILESCS(=O)c1nc2ccc(Cn3cnc4cc(Br)ccc43)cc2s1
InChIInChI=1S/C16H12BrN3OS2/c1-23(21)16-19-12-4-2-10(6-15(12)22-16)8-20-9-18-13-7-11(17)3-5-14(13)20/h2-7,9H,8H2,1H3
InChIKeyVVARZOQXMZPKBU-UHFFFAOYSA-N
XLogP4.19
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylsulfinyl-6-[(5-phenylmethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazole
CID 86681131
6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole
CID 86681052
3-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)methyl]imidazo[4,5-b]pyridine-6-carboxylic acid
CID 152634661
5-[(5-bromobenzimidazol-1-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 155460552
6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole
CID 172865037
6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole
CID 89498606
2-methylsulfanyl-6-[[5-(tetrazol-2-yl)benzimidazol-1-yl]methyl]-1,3-benzothiazole
CID 172821757
2-methylsulfinyl-4-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole
CID 172850659
6-ethoxy-2-methylsulfinyl-1,3-benzothiazole
CID 119089586
6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-phenyl-1,3-benzothiazol-2-amine
CID 71549587
2-[[6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 172729704
1-[(4-chlorophenyl)methyl]-5-methylbenzimidazole
CID 59172203

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromobenzimidazol-1-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole?
The IUPAC name of 6-[(5-bromobenzimidazol-1-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole (CID 86681075) is 6-[(5-bromobenzimidazol-1-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole.
What is the SMILES notation for 6-[(5-bromobenzimidazol-1-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole?
The canonical SMILES for 6-[(5-bromobenzimidazol-1-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole is CS(=O)c1nc2ccc(Cn3cnc4cc(Br)ccc43)cc2s1.
What is the InChIKey of 6-[(5-bromobenzimidazol-1-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole?
The InChIKey is VVARZOQXMZPKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3OS2/c1-23(21)16-19-12-4-2-10(6-15(12)22-16)8-20-9-18-13-7-11(17)3-5-14(13)20/h2-7,9H,8H2,1H3.
What are the key properties of 6-[(5-bromobenzimidazol-1-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole?
6-[(5-bromobenzimidazol-1-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole has a molecular weight of 406.33 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromobenzimidazol-1-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole is sourced from PubChem (CID 86681075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).