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

C13H10ClF2N3S — CID 62531884

IUPAC2-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,3-thiazole
SMILESCC(Cl)c1nc2ccc(F)c(F)c2n1Cc1nccs1
InChIInChI=1S/C13H10ClF2N3S/c1-7(14)13-18-9-3-2-8(15)11(16)12(9)19(13)6-10-17-4-5-20-10/h2-5,7H,6H2,1H3
InChIKeyRAOVWDZRMGQBBL-UHFFFAOYSA-N
MW313.76 g/mol
LogP4.12
Rot. Bonds3

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

2-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,3-thiazole (PubChem CID 62531884) has the molecular formula C13H10ClF2N3S and a molecular weight of 313.76 g/mol. Its IUPAC name is 2-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,3-thiazole
PubChem CID62531884
Molecular FormulaC13H10ClF2N3S
Molecular Weight313.76 g/mol
Exact Mass313.03
IUPAC Name2-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,3-thiazole
SMILESCC(Cl)c1nc2ccc(F)c(F)c2n1Cc1nccs1
InChIInChI=1S/C13H10ClF2N3S/c1-7(14)13-18-9-3-2-8(15)11(16)12(9)19(13)6-10-17-4-5-20-10/h2-5,7H,6H2,1H3
InChIKeyRAOVWDZRMGQBBL-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
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

2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
CID 115553218
3-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106406915
2-(1-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole
CID 104763347
1-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N,N-dimethylpropan-2-amine
CID 62532231
2-(1-chloroethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 62533887
ethyl 3-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]propanoate
CID 62535237
2-[2-[6-bromo-2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,3-thiazole
CID 116739068
2-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 62378264
2-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-ethylpropanamide
CID 62533908
2-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-1,3-thiazole
CID 63240277
1-(2-bromophenyl)-2-(1-chloroethyl)-6,7-difluorobenzimidazole
CID 63547596
2-(chloromethyl)-6,7-difluoro-1-[(4-fluorophenyl)methyl]benzimidazole
CID 62533402

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,3-thiazole (CID 62531884) is 2-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,3-thiazole is CC(Cl)c1nc2ccc(F)c(F)c2n1Cc1nccs1.
What is the InChIKey of 2-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,3-thiazole?
The InChIKey is RAOVWDZRMGQBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2N3S/c1-7(14)13-18-9-3-2-8(15)11(16)12(9)19(13)6-10-17-4-5-20-10/h2-5,7H,6H2,1H3.
What are the key properties of 2-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,3-thiazole?
2-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,3-thiazole has a molecular weight of 313.76 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 62531884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).