1-[(5-bromothiophen-2-yl)methyl]-2-(chloromethyl)-5-iodobenzimidazole

C13H9BrClIN2S — CID 66082262

IUPAC1-[(5-bromothiophen-2-yl)methyl]-2-(chloromethyl)-5-iodobenzimidazole
SMILESClCc1nc2cc(I)ccc2n1Cc1ccc(Br)s1
InChIInChI=1S/C13H9BrClIN2S/c14-12-4-2-9(19-12)7-18-11-3-1-8(16)5-10(11)17-13(18)6-15/h1-5H,6-7H2
InChIKeyKCOWJDAHNJOOFQ-UHFFFAOYSA-N
MW467.56 g/mol
LogP5.25
Rot. Bonds3

About 1-[(5-bromothiophen-2-yl)methyl]-2-(chloromethyl)-5-iodobenzimidazole

1-[(5-bromothiophen-2-yl)methyl]-2-(chloromethyl)-5-iodobenzimidazole (PubChem CID 66082262) has the molecular formula C13H9BrClIN2S and a molecular weight of 467.56 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-2-(chloromethyl)-5-iodobenzimidazole.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-2-(chloromethyl)-5-iodobenzimidazole
PubChem CID66082262
Molecular FormulaC13H9BrClIN2S
Molecular Weight467.56 g/mol
Exact Mass465.84
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-2-(chloromethyl)-5-iodobenzimidazole
SMILESClCc1nc2cc(I)ccc2n1Cc1ccc(Br)s1
InChIInChI=1S/C13H9BrClIN2S/c14-12-4-2-9(19-12)7-18-11-3-1-8(16)5-10(11)17-13(18)6-15/h1-5H,6-7H2
InChIKeyKCOWJDAHNJOOFQ-UHFFFAOYSA-N
XLogP5.25
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.56
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[(5-bromothiophen-2-yl)methyl]-2-(chloromethyl)-5-iodobenzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5-bromothiophen-2-yl)methyl]-2-(2-chloroethyl)-5-iodobenzimidazole
CID 66079891
1-[(5-bromothiophen-2-yl)methyl]-5-iodobenzimidazol-2-amine
CID 66080809
3-[[2-(chloromethyl)-5-iodobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 81177416
1-[(3-bromophenyl)methyl]-2-(chloromethyl)-5-iodobenzimidazole
CID 66081837
2-(chloromethyl)-1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazole
CID 106037680
2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
CID 66079632
1-[2-(5-bromothiophen-2-yl)ethyl]-2-(chloromethyl)-5-methylbenzimidazole
CID 106038014
2-(chloromethyl)-5-iodo-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
CID 66081463
1-[(5-bromothiophen-2-yl)methyl]-2-(2-chloroethyl)imidazo[4,5-c]pyridine
CID 79292128
2-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]-5-fluorobenzimidazole
CID 106005367
2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906948
2-(chloromethyl)-5-iodo-1-(4-methylpentyl)benzimidazole
CID 66081071

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-2-(chloromethyl)-5-iodobenzimidazole?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-2-(chloromethyl)-5-iodobenzimidazole (CID 66082262) is 1-[(5-bromothiophen-2-yl)methyl]-2-(chloromethyl)-5-iodobenzimidazole.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-2-(chloromethyl)-5-iodobenzimidazole?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-2-(chloromethyl)-5-iodobenzimidazole is ClCc1nc2cc(I)ccc2n1Cc1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-2-(chloromethyl)-5-iodobenzimidazole?
The InChIKey is KCOWJDAHNJOOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClIN2S/c14-12-4-2-9(19-12)7-18-11-3-1-8(16)5-10(11)17-13(18)6-15/h1-5H,6-7H2.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-2-(chloromethyl)-5-iodobenzimidazole?
1-[(5-bromothiophen-2-yl)methyl]-2-(chloromethyl)-5-iodobenzimidazole has a molecular weight of 467.56 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-2-(chloromethyl)-5-iodobenzimidazole is sourced from PubChem (CID 66082262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).