4-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one

C13H10ClF2N3OS — CID 106382624

IUPAC4-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(Cn2c(CCCl)nc3ccc(F)c(F)c32)cs1
InChIInChI=1S/C13H10ClF2N3OS/c14-4-3-10-18-9-2-1-8(15)11(16)12(9)19(10)5-7-6-21-13(20)17-7/h1-2,6H,3-5H2,(H,17,20)
InChIKeyLKADOKOBORDZRZ-UHFFFAOYSA-N
MW329.76 g/mol
LogP2.89
Rot. Bonds4

About 4-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one

4-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106382624) has the molecular formula C13H10ClF2N3OS and a molecular weight of 329.76 g/mol. Its IUPAC name is 4-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one
PubChem CID106382624
Molecular FormulaC13H10ClF2N3OS
Molecular Weight329.76 g/mol
Exact Mass329.02
IUPAC Name4-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(Cn2c(CCCl)nc3ccc(F)c(F)c32)cs1
InChIInChI=1S/C13H10ClF2N3OS/c14-4-3-10-18-9-2-1-8(15)11(16)12(9)19(10)5-7-6-21-13(20)17-7/h1-2,6H,3-5H2,(H,17,20)
InChIKeyLKADOKOBORDZRZ-UHFFFAOYSA-N
XLogP2.89
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one with MolForge

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Related Compounds

2-(2-chloroethyl)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-5-carbonitrile
CID 106382656
5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420558
4-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3H-1,3-thiazol-2-one
CID 106382634
5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
CID 62531882
2-(2-chloroethyl)-6,7-difluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
CID 82872686
4-[[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one
CID 106382638
2-(2-chloroethyl)-1-(2,3-dimethylbutyl)-6,7-difluorobenzimidazole
CID 64596576
2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 62533733
2-(chloromethyl)-6,7-difluoro-1-[(4-fluorophenyl)methyl]benzimidazole
CID 62533402
2-(2-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole
CID 104763416
2-(2-chloroethyl)-1-(cyclobutylmethyl)-6,7-difluorobenzimidazole
CID 55086323
2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole
CID 103463023

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one (CID 106382624) is 4-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(Cn2c(CCCl)nc3ccc(F)c(F)c32)cs1.
What is the InChIKey of 4-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is LKADOKOBORDZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2N3OS/c14-4-3-10-18-9-2-1-8(15)11(16)12(9)19(10)5-7-6-21-13(20)17-7/h1-2,6H,3-5H2,(H,17,20).
What are the key properties of 4-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one?
4-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 329.76 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106382624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).