2-[1-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-5-methyl-1,3-thiazole

C14H12BrClFN3S — CID 116739306

IUPAC2-[1-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-5-methyl-1,3-thiazole
SMILESCc1cnc(C(C)n2c(CCl)nc3cc(F)c(Br)cc32)s1
InChIInChI=1S/C14H12BrClFN3S/c1-7-6-18-14(21-7)8(2)20-12-3-9(15)10(17)4-11(12)19-13(20)5-16/h3-4,6,8H,5H2,1-2H3
InChIKeyFUZRBTUGGIEAEI-UHFFFAOYSA-N
MW388.69 g/mol
LogP5.05
Rot. Bonds3

About 2-[1-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-5-methyl-1,3-thiazole

2-[1-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-5-methyl-1,3-thiazole (PubChem CID 116739306) has the molecular formula C14H12BrClFN3S and a molecular weight of 388.69 g/mol. Its IUPAC name is 2-[1-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-5-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[1-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-5-methyl-1,3-thiazole
PubChem CID116739306
Molecular FormulaC14H12BrClFN3S
Molecular Weight388.69 g/mol
Exact Mass386.96
IUPAC Name2-[1-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-5-methyl-1,3-thiazole
SMILESCc1cnc(C(C)n2c(CCl)nc3cc(F)c(Br)cc32)s1
InChIInChI=1S/C14H12BrClFN3S/c1-7-6-18-14(21-7)8(2)20-12-3-9(15)10(17)4-11(12)19-13(20)5-16/h3-4,6,8H,5H2,1-2H3
InChIKeyFUZRBTUGGIEAEI-UHFFFAOYSA-N
XLogP5.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.69
LogP ≤ 55.05
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

6-bromo-2-(chloromethyl)-5-fluoro-1-(4-methylpentan-2-yl)benzimidazole
CID 116738768
5-bromo-2-(chloromethyl)-6-fluoro-1-propan-2-ylbenzimidazole
CID 66088261
2-[1-[6-bromo-2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,3-thiazole
CID 116739157
6-bromo-2-(chloromethyl)-1-(1-cyclobutylethyl)-5-fluorobenzimidazole
CID 116739419
6-bromo-2-(chloromethyl)-1-(1-cyclohexylethyl)-5-fluorobenzimidazole
CID 116739029
6-bromo-2-(chloromethyl)-5-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole
CID 116738903
6-bromo-1-tert-butyl-2-(chloromethyl)-5-fluorobenzimidazole
CID 116738667
6-bromo-1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-fluorobenzimidazole
CID 116738743
6-bromo-2-(2-chloroethyl)-5-fluoro-1-pentan-3-ylbenzimidazole
CID 116738614
2-[[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375785
5-bromo-2-(chloromethyl)-6-fluoro-1-(1-pyrazol-1-ylpropan-2-yl)benzimidazole
CID 66087109
6-bromo-5-fluoro-1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazol-2-amine
CID 116738376

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-5-methyl-1,3-thiazole?
The IUPAC name of 2-[1-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-5-methyl-1,3-thiazole (CID 116739306) is 2-[1-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-5-methyl-1,3-thiazole.
What is the SMILES notation for 2-[1-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-5-methyl-1,3-thiazole?
The canonical SMILES for 2-[1-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-5-methyl-1,3-thiazole is Cc1cnc(C(C)n2c(CCl)nc3cc(F)c(Br)cc32)s1.
What is the InChIKey of 2-[1-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-5-methyl-1,3-thiazole?
The InChIKey is FUZRBTUGGIEAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFN3S/c1-7-6-18-14(21-7)8(2)20-12-3-9(15)10(17)4-11(12)19-13(20)5-16/h3-4,6,8H,5H2,1-2H3.
What are the key properties of 2-[1-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-5-methyl-1,3-thiazole?
2-[1-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-5-methyl-1,3-thiazole has a molecular weight of 388.69 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-5-methyl-1,3-thiazole is sourced from PubChem (CID 116739306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).