methyl 2-(chloromethyl)-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate

C14H12ClN3O3 — CID 164914698

IUPACmethyl 2-(chloromethyl)-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CCl)n(Cc3ncco3)c2c1
InChIInChI=1S/C14H12ClN3O3/c1-20-14(19)9-2-3-10-11(6-9)18(12(7-15)17-10)8-13-16-4-5-21-13/h2-6H,7-8H2,1H3
InChIKeyNSSNEADWGLUJOL-UHFFFAOYSA-N
MW305.72 g/mol
LogP2.60
Rot. Bonds4

About methyl 2-(chloromethyl)-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate

methyl 2-(chloromethyl)-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 164914698) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate
PubChem CID164914698
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Namemethyl 2-(chloromethyl)-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CCl)n(Cc3ncco3)c2c1
InChIInChI=1S/C14H12ClN3O3/c1-20-14(19)9-2-3-10-11(6-9)18(12(7-15)17-10)8-13-16-4-5-21-13/h2-6H,7-8H2,1H3
InChIKeyNSSNEADWGLUJOL-UHFFFAOYSA-N
XLogP2.60
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(chloromethyl)-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylate
CID 134611227
tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 155090497
methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175589218
methyl 2-[5-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]-1,1-dihydroxy-2H-1,2,5-thiadiazol-3-yl]-2-methylpentyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate
CID 175968519
ethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18467652
1-[2-[[3-[4-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazol-5-yl]ethanone
CID 166114030
methyl 4-[(2-butyl-6-fluorobenzimidazol-1-yl)methyl]benzoate
CID 15129916
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxamide
CID 172528280
methyl 2-amino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazole-5-carboxylate
CID 166454564
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 164601697
methyl 3-(oxetan-2-ylmethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 175485964
[1-[[6-methoxycarbonyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-6-oxopyridazin-4-yl]boronic acid
CID 175246837

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(chloromethyl)-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate (CID 164914698) is methyl 2-(chloromethyl)-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(chloromethyl)-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(chloromethyl)-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CCl)n(Cc3ncco3)c2c1.
What is the InChIKey of methyl 2-(chloromethyl)-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate?
The InChIKey is NSSNEADWGLUJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c1-20-14(19)9-2-3-10-11(6-9)18(12(7-15)17-10)8-13-16-4-5-21-13/h2-6H,7-8H2,1H3.
What are the key properties of methyl 2-(chloromethyl)-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate?
methyl 2-(chloromethyl)-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 305.72 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 164914698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).