2-[[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-ethyl-1,3-oxazole

C15H15ClIN3O — CID 106375416

IUPAC2-[[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-ethyl-1,3-oxazole
SMILESCCc1cnc(Cn2c(C(C)Cl)nc3cc(I)ccc32)o1
InChIInChI=1S/C15H15ClIN3O/c1-3-11-7-18-14(21-11)8-20-13-5-4-10(17)6-12(13)19-15(20)9(2)16/h4-7,9H,3,8H2,1-2H3
InChIKeyAZDHEXVMOVMATO-UHFFFAOYSA-N
MW415.66 g/mol
LogP4.54
Rot. Bonds4

About 2-[[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-ethyl-1,3-oxazole

2-[[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-ethyl-1,3-oxazole (PubChem CID 106375416) has the molecular formula C15H15ClIN3O and a molecular weight of 415.66 g/mol. Its IUPAC name is 2-[[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-ethyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-ethyl-1,3-oxazole
PubChem CID106375416
Molecular FormulaC15H15ClIN3O
Molecular Weight415.66 g/mol
Exact Mass414.99
IUPAC Name2-[[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-ethyl-1,3-oxazole
SMILESCCc1cnc(Cn2c(C(C)Cl)nc3cc(I)ccc32)o1
InChIInChI=1S/C15H15ClIN3O/c1-3-11-7-18-14(21-11)8-20-13-5-4-10(17)6-12(13)19-15(20)9(2)16/h4-7,9H,3,8H2,1-2H3
InChIKeyAZDHEXVMOVMATO-UHFFFAOYSA-N
XLogP4.54
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.66
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-5-ethyl-1,3-oxazole
CID 106375479
2-[[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375758
2-(1-chloroethyl)-5-iodo-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole
CID 66080074
2-(1-chloroethyl)-5-iodo-1-(thiophen-3-ylmethyl)benzimidazole
CID 66081269
1-[(2-bromophenyl)methyl]-2-(1-chloroethyl)-5-iodobenzimidazole
CID 66082034
2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole
CID 66081017
2-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 114180807
2-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375787
2-(1-chloroethyl)-5-iodo-1-(3-methoxypropyl)benzimidazole
CID 66081035
2-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375762
3-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole
CID 106420145
2-[[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375699

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-ethyl-1,3-oxazole?
The IUPAC name of 2-[[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-ethyl-1,3-oxazole (CID 106375416) is 2-[[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-ethyl-1,3-oxazole.
What is the SMILES notation for 2-[[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-ethyl-1,3-oxazole?
The canonical SMILES for 2-[[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-ethyl-1,3-oxazole is CCc1cnc(Cn2c(C(C)Cl)nc3cc(I)ccc32)o1.
What is the InChIKey of 2-[[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-ethyl-1,3-oxazole?
The InChIKey is AZDHEXVMOVMATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClIN3O/c1-3-11-7-18-14(21-11)8-20-13-5-4-10(17)6-12(13)19-15(20)9(2)16/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 2-[[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-ethyl-1,3-oxazole?
2-[[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-ethyl-1,3-oxazole has a molecular weight of 415.66 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-ethyl-1,3-oxazole is sourced from PubChem (CID 106375416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).