2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid

C20H19FN2O4S — CID 69315587

IUPAC2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
SMILESCCOc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C20H19FN2O4S/c1-3-27-18-7-4-13(12(2)24)8-14(18)11-28-20-22-16-9-15(21)5-6-17(16)23(20)10-19(25)26/h4-9H,3,10-11H2,1-2H3,(H,25,26)
InChIKeyRZHWTUBXTAZZEL-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.15
Rot. Bonds8

About 2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid

2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid (PubChem CID 69315587) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
PubChem CID69315587
Molecular FormulaC20H19FN2O4S
Molecular Weight402.45 g/mol
Exact Mass402.10
IUPAC Name2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
SMILESCCOc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C20H19FN2O4S/c1-3-27-18-7-4-13(12(2)24)8-14(18)11-28-20-22-16-9-15(21)5-6-17(16)23(20)10-19(25)26/h4-9H,3,10-11H2,1-2H3,(H,25,26)
InChIKeyRZHWTUBXTAZZEL-UHFFFAOYSA-N
XLogP4.15
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid (CID 69315587) is 2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid is CCOc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
The InChIKey is RZHWTUBXTAZZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c1-3-27-18-7-4-13(12(2)24)8-14(18)11-28-20-22-16-9-15(21)5-6-17(16)23(20)10-19(25)26/h4-9H,3,10-11H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid has a molecular weight of 402.45 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 69315587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).