4-[[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole

C13H11BrClN3S — CID 63823547

IUPAC4-[[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole
SMILESClCCc1nc2cc(Br)ccc2n1Cc1cscn1
InChIInChI=1S/C13H11BrClN3S/c14-9-1-2-12-11(5-9)17-13(3-4-15)18(12)6-10-7-19-8-16-10/h1-2,5,7-8H,3-4,6H2
InChIKeyNCMDKQJSMGQCKF-UHFFFAOYSA-N
MW356.68 g/mol
LogP4.08
Rot. Bonds4

About 4-[[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole

4-[[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole (PubChem CID 63823547) has the molecular formula C13H11BrClN3S and a molecular weight of 356.68 g/mol. Its IUPAC name is 4-[[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole
PubChem CID63823547
Molecular FormulaC13H11BrClN3S
Molecular Weight356.68 g/mol
Exact Mass354.95
IUPAC Name4-[[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole
SMILESClCCc1nc2cc(Br)ccc2n1Cc1cscn1
InChIInChI=1S/C13H11BrClN3S/c14-9-1-2-12-11(5-9)17-13(3-4-15)18(12)6-10-7-19-8-16-10/h1-2,5,7-8H,3-4,6H2
InChIKeyNCMDKQJSMGQCKF-UHFFFAOYSA-N
XLogP4.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.68
LogP ≤ 54.08
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

5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole
CID 60780183
5-bromo-2-(2-chloroethyl)-1-(pyridazin-3-ylmethyl)benzimidazole
CID 106897013
4-[2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-1,3-thiazole
CID 79302623
5-bromo-2-(2-chloroethyl)-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole
CID 62990728
4-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole
CID 104838151
2-propyl-1-(1,3-thiazol-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 63823909
5-bromo-2-(2-chloroethyl)-1-(pyridin-3-ylmethyl)benzimidazole
CID 43666644
5-bromo-2-(2-chloroethyl)-1-(2-phenylethyl)benzimidazole
CID 43666409
4-[[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,3-thiazole
CID 66112596
6-bromo-2-(2-chloroethyl)-1-[(5-methylpyrazin-2-yl)methyl]benzimidazole
CID 65346016
6-bromo-2-(2-chloroethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
CID 65345066
5-bromo-2-(2-chloroethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479132

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole (CID 63823547) is 4-[[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole is ClCCc1nc2cc(Br)ccc2n1Cc1cscn1.
What is the InChIKey of 4-[[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole?
The InChIKey is NCMDKQJSMGQCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3S/c14-9-1-2-12-11(5-9)17-13(3-4-15)18(12)6-10-7-19-8-16-10/h1-2,5,7-8H,3-4,6H2.
What are the key properties of 4-[[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole?
4-[[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole has a molecular weight of 356.68 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 63823547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).