methyl 2-(2,4-dichlorophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetate

C16H10Cl2F2N2O2S — CID 166341011

IUPACmethyl 2-(2,4-dichlorophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetate
SMILESCOC(=O)C(Sc1nc2cc(F)c(F)cc2[nH]1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H10Cl2F2N2O2S/c1-24-15(23)14(8-3-2-7(17)4-9(8)18)25-16-21-12-5-10(19)11(20)6-13(12)22-16/h2-6,14H,1H3,(H,21,22)
InChIKeyJICNEQUEPJZPRG-UHFFFAOYSA-N
MW403.24 g/mol
LogP5.15
Rot. Bonds4

About methyl 2-(2,4-dichlorophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetate

methyl 2-(2,4-dichlorophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetate (PubChem CID 166341011) has the molecular formula C16H10Cl2F2N2O2S and a molecular weight of 403.24 g/mol. Its IUPAC name is methyl 2-(2,4-dichlorophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-(2,4-dichlorophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetate
PubChem CID166341011
Molecular FormulaC16H10Cl2F2N2O2S
Molecular Weight403.24 g/mol
Exact Mass401.98
IUPAC Namemethyl 2-(2,4-dichlorophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetate
SMILESCOC(=O)C(Sc1nc2cc(F)c(F)cc2[nH]1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H10Cl2F2N2O2S/c1-24-15(23)14(8-3-2-7(17)4-9(8)18)25-16-21-12-5-10(19)11(20)6-13(12)22-16/h2-6,14H,1H3,(H,21,22)
InChIKeyJICNEQUEPJZPRG-UHFFFAOYSA-N
XLogP5.15
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.24
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-dichlorophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-(2,4-dichlorophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetate (CID 166341011) is methyl 2-(2,4-dichlorophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-(2,4-dichlorophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-(2,4-dichlorophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetate is COC(=O)C(Sc1nc2cc(F)c(F)cc2[nH]1)c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 2-(2,4-dichlorophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetate?
The InChIKey is JICNEQUEPJZPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F2N2O2S/c1-24-15(23)14(8-3-2-7(17)4-9(8)18)25-16-21-12-5-10(19)11(20)6-13(12)22-16/h2-6,14H,1H3,(H,21,22).
What are the key properties of methyl 2-(2,4-dichlorophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetate?
methyl 2-(2,4-dichlorophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetate has a molecular weight of 403.24 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-dichlorophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 166341011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).