2-[[2-(chloromethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole

C13H10ClF2N3S — CID 115509344

IUPAC2-[[2-(chloromethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
SMILESCc1csc(Cn2c(CCl)nc3c(F)cc(F)cc32)n1
InChIInChI=1S/C13H10ClF2N3S/c1-7-6-20-12(17-7)5-19-10-3-8(15)2-9(16)13(10)18-11(19)4-14/h2-3,6H,4-5H2,1H3
InChIKeyLWELSRPTBBLCFG-UHFFFAOYSA-N
MW313.76 g/mol
LogP3.87
Rot. Bonds3

About 2-[[2-(chloromethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole

2-[[2-(chloromethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole (PubChem CID 115509344) has the molecular formula C13H10ClF2N3S and a molecular weight of 313.76 g/mol. Its IUPAC name is 2-[[2-(chloromethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[[2-(chloromethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
PubChem CID115509344
Molecular FormulaC13H10ClF2N3S
Molecular Weight313.76 g/mol
Exact Mass313.03
IUPAC Name2-[[2-(chloromethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
SMILESCc1csc(Cn2c(CCl)nc3c(F)cc(F)cc32)n1
InChIInChI=1S/C13H10ClF2N3S/c1-7-6-20-12(17-7)5-19-10-3-8(15)2-9(16)13(10)18-11(19)4-14/h2-3,6H,4-5H2,1H3
InChIKeyLWELSRPTBBLCFG-UHFFFAOYSA-N
XLogP3.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)-4,6-difluorobenzimidazole
CID 115509558
2-(chloromethyl)-4,6-difluoro-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
CID 115509425
2-(chloromethyl)-4,6-difluoro-1-(thiophen-2-ylmethyl)benzimidazole
CID 113325666
2-(chloromethyl)-4,6-difluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 115509254
2-(chloromethyl)-4,6-difluoro-1-(2-methylpropyl)benzimidazole
CID 115509041
2-[[6-bromo-2-(chloromethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 65346277
2-(chloromethyl)-4,6-difluoro-1-[(3-fluorophenyl)methyl]benzimidazole
CID 115509080
2-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 62378264
2-[2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl]-4-methyl-1,3-thiazole
CID 103593695
2-(chloromethyl)-1-(3,5-dimethylphenyl)-4,6-difluorobenzimidazole
CID 115509139
2-(chloromethyl)-1-(cyclohexylmethyl)-4,6-difluorobenzimidazole
CID 115509193
2-(chloromethyl)-4,6-difluoro-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazole
CID 103008907

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(chloromethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[[2-(chloromethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole (CID 115509344) is 2-[[2-(chloromethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[[2-(chloromethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[[2-(chloromethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole is Cc1csc(Cn2c(CCl)nc3c(F)cc(F)cc32)n1.
What is the InChIKey of 2-[[2-(chloromethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole?
The InChIKey is LWELSRPTBBLCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2N3S/c1-7-6-20-12(17-7)5-19-10-3-8(15)2-9(16)13(10)18-11(19)4-14/h2-3,6H,4-5H2,1H3.
What are the key properties of 2-[[2-(chloromethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole?
2-[[2-(chloromethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole has a molecular weight of 313.76 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(chloromethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 115509344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).