2-[1-(2-acetamidoethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid

C13H14FN3O3S — CID 62376716

IUPAC2-[1-(2-acetamidoethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
SMILESCC(=O)NCCn1c(SCC(=O)O)nc2ccc(F)cc21
InChIInChI=1S/C13H14FN3O3S/c1-8(18)15-4-5-17-11-6-9(14)2-3-10(11)16-13(17)21-7-12(19)20/h2-3,6H,4-5,7H2,1H3,(H,15,18)(H,19,20)
InChIKeyUSENEMBIIVXGKA-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.49
Rot. Bonds6

About 2-[1-(2-acetamidoethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid

2-[1-(2-acetamidoethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid (PubChem CID 62376716) has the molecular formula C13H14FN3O3S and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[1-(2-acetamidoethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-acetamidoethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
PubChem CID62376716
Molecular FormulaC13H14FN3O3S
Molecular Weight311.34 g/mol
Exact Mass311.07
IUPAC Name2-[1-(2-acetamidoethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
SMILESCC(=O)NCCn1c(SCC(=O)O)nc2ccc(F)cc21
InChIInChI=1S/C13H14FN3O3S/c1-8(18)15-4-5-17-11-6-9(14)2-3-10(11)16-13(17)21-7-12(19)20/h2-3,6H,4-5,7H2,1H3,(H,15,18)(H,19,20)
InChIKeyUSENEMBIIVXGKA-UHFFFAOYSA-N
XLogP1.49
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]acetamide
CID 62376522
2-[1-(2-chloroprop-2-enyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 113465116
2-[6-fluoro-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 62376191
2-(5-fluoro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
CID 43661245
2-[6-fluoro-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 106330052
2-[6-chloro-1-(2-methylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 113316139
2-[1-[1-(dimethylamino)propan-2-yl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 82940270
2-[6-chloro-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]sulfanylacetic acid
CID 115470270
2-[6-chloro-1-(2-methylsulfonylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115470259
2-(6-fluoro-1-morpholin-4-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 83017279
2-[5-fluoro-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661349
2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid
CID 66087264

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-acetamidoethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-acetamidoethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid (CID 62376716) is 2-[1-(2-acetamidoethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-acetamidoethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-acetamidoethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid is CC(=O)NCCn1c(SCC(=O)O)nc2ccc(F)cc21.
What is the InChIKey of 2-[1-(2-acetamidoethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is USENEMBIIVXGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S/c1-8(18)15-4-5-17-11-6-9(14)2-3-10(11)16-13(17)21-7-12(19)20/h2-3,6H,4-5,7H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 2-[1-(2-acetamidoethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid?
2-[1-(2-acetamidoethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 311.34 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-acetamidoethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62376716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).