2-[[6-bromo-2-(chloromethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole

C13H11BrClN3S — CID 65346277

IUPAC2-[[6-bromo-2-(chloromethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
SMILESCc1csc(Cn2c(CCl)nc3ccc(Br)cc32)n1
InChIInChI=1S/C13H11BrClN3S/c1-8-7-19-13(16-8)6-18-11-4-9(14)2-3-10(11)17-12(18)5-15/h2-4,7H,5-6H2,1H3
InChIKeyHEFHNAOMQYCZKB-UHFFFAOYSA-N
MW356.68 g/mol
LogP4.35
Rot. Bonds3

About 2-[[6-bromo-2-(chloromethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole

2-[[6-bromo-2-(chloromethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole (PubChem CID 65346277) has the molecular formula C13H11BrClN3S and a molecular weight of 356.68 g/mol. Its IUPAC name is 2-[[6-bromo-2-(chloromethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[[6-bromo-2-(chloromethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
PubChem CID65346277
Molecular FormulaC13H11BrClN3S
Molecular Weight356.68 g/mol
Exact Mass354.95
IUPAC Name2-[[6-bromo-2-(chloromethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
SMILESCc1csc(Cn2c(CCl)nc3ccc(Br)cc32)n1
InChIInChI=1S/C13H11BrClN3S/c1-8-7-19-13(16-8)6-18-11-4-9(14)2-3-10(11)17-12(18)5-15/h2-4,7H,5-6H2,1H3
InChIKeyHEFHNAOMQYCZKB-UHFFFAOYSA-N
XLogP4.35
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.68
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]ethyl]-4-methyl-1,3-thiazole
CID 65346474
2-[[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 65346321
2-[2-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-4-methyl-1,3-thiazole
CID 65346520
6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)benzimidazole
CID 65346716
6-bromo-2-(chloromethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole
CID 65346287
6-bromo-2-(chloromethyl)-1-(2-methylpropyl)benzimidazole
CID 65345262
2-[[2-(chloromethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 115509344
6-bromo-2-(chloromethyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]benzimidazole
CID 106036776
6-bromo-2-(chloromethyl)-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
CID 65346157
2-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 82774350
6-bromo-2-(chloromethyl)-1-[(2-fluorophenyl)methyl]benzimidazole
CID 65344878
6-bromo-2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 106303117

Frequently Asked Questions

What is the IUPAC name of 2-[[6-bromo-2-(chloromethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[[6-bromo-2-(chloromethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole (CID 65346277) is 2-[[6-bromo-2-(chloromethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[[6-bromo-2-(chloromethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[[6-bromo-2-(chloromethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole is Cc1csc(Cn2c(CCl)nc3ccc(Br)cc32)n1.
What is the InChIKey of 2-[[6-bromo-2-(chloromethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole?
The InChIKey is HEFHNAOMQYCZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3S/c1-8-7-19-13(16-8)6-18-11-4-9(14)2-3-10(11)17-12(18)5-15/h2-4,7H,5-6H2,1H3.
What are the key properties of 2-[[6-bromo-2-(chloromethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole?
2-[[6-bromo-2-(chloromethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole has a molecular weight of 356.68 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-bromo-2-(chloromethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 65346277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).