2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole

C13H16ClFN2OS — CID 63959546

IUPAC2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole
SMILESCOc1cc2c(cc1F)nc(CCl)n2CCCSC
InChIInChI=1S/C13H16ClFN2OS/c1-18-12-7-11-10(6-9(12)15)16-13(8-14)17(11)4-3-5-19-2/h6-7H,3-5,8H2,1-2H3
InChIKeyHPUGUQFECGGKMX-UHFFFAOYSA-N
MW302.80 g/mol
LogP3.68
Rot. Bonds6

About 2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole

2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole (PubChem CID 63959546) has the molecular formula C13H16ClFN2OS and a molecular weight of 302.80 g/mol. Its IUPAC name is 2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole
PubChem CID63959546
Molecular FormulaC13H16ClFN2OS
Molecular Weight302.80 g/mol
Exact Mass302.07
IUPAC Name2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole
SMILESCOc1cc2c(cc1F)nc(CCl)n2CCCSC
InChIInChI=1S/C13H16ClFN2OS/c1-18-12-7-11-10(6-9(12)15)16-13(8-14)17(11)4-3-5-19-2/h6-7H,3-5,8H2,1-2H3
InChIKeyHPUGUQFECGGKMX-UHFFFAOYSA-N
XLogP3.68
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole 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

2-(chloromethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole
CID 63598932
6-bromo-2-(chloromethyl)-5-fluoro-1-(3-methylsulfanylpropyl)benzimidazole
CID 116739118
2-(chloromethyl)-5-fluoro-6-methoxy-1-[2-(2-methoxyethoxy)ethyl]benzimidazole
CID 63598961
1-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]-N,N-dimethylpropan-2-amine
CID 63598965
2-(chloromethyl)-5-fluoro-6-methoxy-1-(2-thiophen-2-ylethyl)benzimidazole
CID 63598420
4-[2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]ethyl]-1,3-thiazole
CID 63825170
ethyl 2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate
CID 63599125
2-(chloromethyl)-5,6-dimethoxy-1-(2-methoxyethyl)benzimidazole
CID 83007863
2-(chloromethyl)-5-fluoro-6-methoxy-1-[(5-methylfuran-2-yl)methyl]benzimidazole
CID 63599148
1-butan-2-yl-2-(chloromethyl)-5-fluoro-6-methoxybenzimidazole
CID 63598249
2-(chloromethyl)-5-fluoro-6-methoxy-1-(oxan-2-ylmethyl)benzimidazole
CID 63598792
4-[[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one
CID 106382671

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole (CID 63959546) is 2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole is COc1cc2c(cc1F)nc(CCl)n2CCCSC.
What is the InChIKey of 2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole?
The InChIKey is HPUGUQFECGGKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2OS/c1-18-12-7-11-10(6-9(12)15)16-13(8-14)17(11)4-3-5-19-2/h6-7H,3-5,8H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole?
2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole has a molecular weight of 302.80 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole is sourced from PubChem (CID 63959546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).