2-[5-bromo-1-[2-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid

C13H15BrFN3O2S — CID 66086295

IUPAC2-[5-bromo-1-[2-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
SMILESCN(C)CCn1c(SCC(=O)O)nc2cc(Br)c(F)cc21
InChIInChI=1S/C13H15BrFN3O2S/c1-17(2)3-4-18-11-6-9(15)8(14)5-10(11)16-13(18)21-7-12(19)20/h5-6H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyUZIWIJJRMWHTGU-UHFFFAOYSA-N
MW376.25 g/mol
LogP2.68
Rot. Bonds6

About 2-[5-bromo-1-[2-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid

2-[5-bromo-1-[2-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid (PubChem CID 66086295) has the molecular formula C13H15BrFN3O2S and a molecular weight of 376.25 g/mol. Its IUPAC name is 2-[5-bromo-1-[2-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-bromo-1-[2-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
PubChem CID66086295
Molecular FormulaC13H15BrFN3O2S
Molecular Weight376.25 g/mol
Exact Mass375.01
IUPAC Name2-[5-bromo-1-[2-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
SMILESCN(C)CCn1c(SCC(=O)O)nc2cc(Br)c(F)cc21
InChIInChI=1S/C13H15BrFN3O2S/c1-17(2)3-4-18-11-6-9(15)8(14)5-10(11)16-13(18)21-7-12(19)20/h5-6H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyUZIWIJJRMWHTGU-UHFFFAOYSA-N
XLogP2.68
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-[2-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-bromo-1-[2-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid (CID 66086295) is 2-[5-bromo-1-[2-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-bromo-1-[2-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-bromo-1-[2-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid is CN(C)CCn1c(SCC(=O)O)nc2cc(Br)c(F)cc21.
What is the InChIKey of 2-[5-bromo-1-[2-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is UZIWIJJRMWHTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O2S/c1-17(2)3-4-18-11-6-9(15)8(14)5-10(11)16-13(18)21-7-12(19)20/h5-6H,3-4,7H2,1-2H3,(H,19,20).
What are the key properties of 2-[5-bromo-1-[2-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid?
2-[5-bromo-1-[2-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 376.25 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-[2-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 66086295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).