5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole

C14H12ClF2N3S — CID 62531882

IUPAC5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(Cn2c(CCCl)nc3ccc(F)c(F)c32)s1
InChIInChI=1S/C14H12ClF2N3S/c1-8-18-6-9(21-8)7-20-12(4-5-15)19-11-3-2-10(16)13(17)14(11)20/h2-3,6H,4-5,7H2,1H3
InChIKeyYBNGNDPLMAQBKY-UHFFFAOYSA-N
MW327.79 g/mol
LogP3.91
Rot. Bonds4

About 5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole

5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole (PubChem CID 62531882) has the molecular formula C14H12ClF2N3S and a molecular weight of 327.79 g/mol. Its IUPAC name is 5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
PubChem CID62531882
Molecular FormulaC14H12ClF2N3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC Name5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(Cn2c(CCCl)nc3ccc(F)c(F)c32)s1
InChIInChI=1S/C14H12ClF2N3S/c1-8-18-6-9(21-8)7-20-12(4-5-15)19-11-3-2-10(16)13(17)14(11)20/h2-3,6H,4-5,7H2,1H3
InChIKeyYBNGNDPLMAQBKY-UHFFFAOYSA-N
XLogP3.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 53.91
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

5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420558
2-(2-chloroethyl)-6,7-difluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
CID 82872686
2-(2-chloroethyl)-1-(2,3-dimethylbutyl)-6,7-difluorobenzimidazole
CID 64596576
2-(2-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole
CID 104763416
2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole
CID 103463023
4-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one
CID 106382624
2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 62533733
2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole
CID 104763510
5-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
CID 104837870
2-(2-chloroethyl)-6,7-difluoro-1-(4-methoxybutyl)benzimidazole
CID 62532053
5-[[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 62532068
2-(2-chloroethyl)-1-(cyclobutylmethyl)-6,7-difluorobenzimidazole
CID 55086323

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole?
The IUPAC name of 5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole (CID 62531882) is 5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole is Cc1ncc(Cn2c(CCCl)nc3ccc(F)c(F)c32)s1.
What is the InChIKey of 5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole?
The InChIKey is YBNGNDPLMAQBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2N3S/c1-8-18-6-9(21-8)7-20-12(4-5-15)19-11-3-2-10(16)13(17)14(11)20/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole?
5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole has a molecular weight of 327.79 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 62531882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).