4-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole

C14H13ClIN3S — CID 66081673

IUPAC4-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1CCc1cscn1
InChIInChI=1S/C14H13ClIN3S/c1-9(15)14-18-12-6-10(16)2-3-13(12)19(14)5-4-11-7-20-8-17-11/h2-3,6-9H,4-5H2,1H3
InChIKeyZNLVAYRQLZPCNQ-UHFFFAOYSA-N
MW417.70 g/mol
LogP4.64
Rot. Bonds4

About 4-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole

4-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole (PubChem CID 66081673) has the molecular formula C14H13ClIN3S and a molecular weight of 417.70 g/mol. Its IUPAC name is 4-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole
PubChem CID66081673
Molecular FormulaC14H13ClIN3S
Molecular Weight417.70 g/mol
Exact Mass416.96
IUPAC Name4-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1CCc1cscn1
InChIInChI=1S/C14H13ClIN3S/c1-9(15)14-18-12-6-10(16)2-3-13(12)19(14)5-4-11-7-20-8-17-11/h2-3,6-9H,4-5H2,1H3
InChIKeyZNLVAYRQLZPCNQ-UHFFFAOYSA-N
XLogP4.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.70
LogP ≤ 54.64
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-(1-chloroethyl)-5-iodo-1-(thiophen-3-ylmethyl)benzimidazole
CID 66081269
3-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole
CID 106420145
4-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole
CID 63826223
2-(1-chloroethyl)-5-iodo-1-(3-methoxypropyl)benzimidazole
CID 66081035
2-(1-chloroethyl)-5-iodo-1-(5,5,5-trifluoropentyl)benzimidazole
CID 115521094
2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole
CID 66081017
2-(1-chloroethyl)-5-iodo-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole
CID 66080074
4-[2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole
CID 79288117
2-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide
CID 106240496
4-[[2-(1-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
CID 114041799
1-[(2-bromophenyl)methyl]-2-(1-chloroethyl)-5-iodobenzimidazole
CID 66082034
4-[2-[5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole
CID 79286278

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole?
The IUPAC name of 4-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole (CID 66081673) is 4-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole.
What is the SMILES notation for 4-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole?
The canonical SMILES for 4-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole is CC(Cl)c1nc2cc(I)ccc2n1CCc1cscn1.
What is the InChIKey of 4-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole?
The InChIKey is ZNLVAYRQLZPCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClIN3S/c1-9(15)14-18-12-6-10(16)2-3-13(12)19(14)5-4-11-7-20-8-17-11/h2-3,6-9H,4-5H2,1H3.
What are the key properties of 4-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole?
4-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole has a molecular weight of 417.70 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole is sourced from PubChem (CID 66081673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).