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

C19H17FN2O4S — CID 11682521

IUPAC2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C19H17FN2O4S/c1-11(23)12-3-6-17(26-2)13(7-12)10-27-19-21-15-8-14(20)4-5-16(15)22(19)9-18(24)25/h3-8H,9-10H2,1-2H3,(H,24,25)
InChIKeyYMSMSUFAXNUPLK-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.76
Rot. Bonds7

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

2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid (PubChem CID 11682521) has the molecular formula C19H17FN2O4S and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
PubChem CID11682521
Molecular FormulaC19H17FN2O4S
Molecular Weight388.42 g/mol
Exact Mass388.09
IUPAC Name2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C19H17FN2O4S/c1-11(23)12-3-6-17(26-2)13(7-12)10-27-19-21-15-8-14(20)4-5-16(15)22(19)9-18(24)25/h3-8H,9-10H2,1-2H3,(H,24,25)
InChIKeyYMSMSUFAXNUPLK-UHFFFAOYSA-N
XLogP3.76
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.76
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-methoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid (CID 11682521) is 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid is COc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
The InChIKey is YMSMSUFAXNUPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4S/c1-11(23)12-3-6-17(26-2)13(7-12)10-27-19-21-15-8-14(20)4-5-16(15)22(19)9-18(24)25/h3-8H,9-10H2,1-2H3,(H,24,25).
What are the key properties of 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid has a molecular weight of 388.42 g/mol, XLogP of 3.76, 7 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-methoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 11682521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).