4-[2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]ethyl]-1,3-thiazole

C14H13ClFN3OS — CID 63825170

IUPAC4-[2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]ethyl]-1,3-thiazole
SMILESCOc1cc2c(cc1F)nc(CCl)n2CCc1cscn1
InChIInChI=1S/C14H13ClFN3OS/c1-20-13-5-12-11(4-10(13)16)18-14(6-15)19(12)3-2-9-7-21-8-17-9/h4-5,7-8H,2-3,6H2,1H3
InChIKeyXLYRJGBIERPVIR-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.62
Rot. Bonds5

About 4-[2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]ethyl]-1,3-thiazole

4-[2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]ethyl]-1,3-thiazole (PubChem CID 63825170) has the molecular formula C14H13ClFN3OS and a molecular weight of 325.80 g/mol. Its IUPAC name is 4-[2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]ethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]ethyl]-1,3-thiazole
PubChem CID63825170
Molecular FormulaC14H13ClFN3OS
Molecular Weight325.80 g/mol
Exact Mass325.05
IUPAC Name4-[2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]ethyl]-1,3-thiazole
SMILESCOc1cc2c(cc1F)nc(CCl)n2CCc1cscn1
InChIInChI=1S/C14H13ClFN3OS/c1-20-13-5-12-11(4-10(13)16)18-14(6-15)19(12)3-2-9-7-21-8-17-9/h4-5,7-8H,2-3,6H2,1H3
InChIKeyXLYRJGBIERPVIR-UHFFFAOYSA-N
XLogP3.62
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5-fluoro-6-methoxy-1-(2-thiophen-2-ylethyl)benzimidazole
CID 63598420
2-(chloromethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole
CID 63598932
5-fluoro-6-methoxy-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-amine
CID 63825511
2-(chloromethyl)-3-[2-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carbonitrile
CID 104715767
2-(chloromethyl)-5-fluoro-6-methoxy-1-[2-(2-methoxyethoxy)ethyl]benzimidazole
CID 63598961
2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole
CID 63959546
4-[[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,3-thiazole
CID 66112596
1-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]-N,N-dimethylpropan-2-amine
CID 63598965
4-[[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one
CID 106382671
ethyl 2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate
CID 63599125
2-(2-chloroethyl)-5-fluoro-6-methoxy-1-(thiophen-3-ylmethyl)benzimidazole
CID 63599156
2-(chloromethyl)-5,6-dimethoxy-1-(2-methoxyethyl)benzimidazole
CID 83007863

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]ethyl]-1,3-thiazole?
The IUPAC name of 4-[2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]ethyl]-1,3-thiazole (CID 63825170) is 4-[2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]ethyl]-1,3-thiazole.
What is the SMILES notation for 4-[2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]ethyl]-1,3-thiazole?
The canonical SMILES for 4-[2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]ethyl]-1,3-thiazole is COc1cc2c(cc1F)nc(CCl)n2CCc1cscn1.
What is the InChIKey of 4-[2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]ethyl]-1,3-thiazole?
The InChIKey is XLYRJGBIERPVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3OS/c1-20-13-5-12-11(4-10(13)16)18-14(6-15)19(12)3-2-9-7-21-8-17-9/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 4-[2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]ethyl]-1,3-thiazole?
4-[2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]ethyl]-1,3-thiazole has a molecular weight of 325.80 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]ethyl]-1,3-thiazole is sourced from PubChem (CID 63825170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).