2-[2-(5-ethoxy-5-oxopentyl)sulfanyl-5-fluorobenzimidazol-1-yl]acetic acid

C16H19FN2O4S — CID 11710112

IUPAC2-[2-(5-ethoxy-5-oxopentyl)sulfanyl-5-fluorobenzimidazol-1-yl]acetic acid
SMILESCCOC(=O)CCCCSc1nc2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C16H19FN2O4S/c1-2-23-15(22)5-3-4-8-24-16-18-12-9-11(17)6-7-13(12)19(16)10-14(20)21/h6-7,9H,2-5,8,10H2,1H3,(H,20,21)
InChIKeyVANMWGTUWIUYQU-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.09
Rot. Bonds9

About 2-[2-(5-ethoxy-5-oxopentyl)sulfanyl-5-fluorobenzimidazol-1-yl]acetic acid

2-[2-(5-ethoxy-5-oxopentyl)sulfanyl-5-fluorobenzimidazol-1-yl]acetic acid (PubChem CID 11710112) has the molecular formula C16H19FN2O4S and a molecular weight of 354.40 g/mol. Its IUPAC name is 2-[2-(5-ethoxy-5-oxopentyl)sulfanyl-5-fluorobenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(5-ethoxy-5-oxopentyl)sulfanyl-5-fluorobenzimidazol-1-yl]acetic acid
PubChem CID11710112
Molecular FormulaC16H19FN2O4S
Molecular Weight354.40 g/mol
Exact Mass354.10
IUPAC Name2-[2-(5-ethoxy-5-oxopentyl)sulfanyl-5-fluorobenzimidazol-1-yl]acetic acid
SMILESCCOC(=O)CCCCSc1nc2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C16H19FN2O4S/c1-2-23-15(22)5-3-4-8-24-16-18-12-9-11(17)6-7-13(12)19(16)10-14(20)21/h6-7,9H,2-5,8,10H2,1H3,(H,20,21)
InChIKeyVANMWGTUWIUYQU-UHFFFAOYSA-N
XLogP3.09
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-ethoxy-5-oxopentyl)sulfanyl-5-fluorobenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-(5-ethoxy-5-oxopentyl)sulfanyl-5-fluorobenzimidazol-1-yl]acetic acid (CID 11710112) is 2-[2-(5-ethoxy-5-oxopentyl)sulfanyl-5-fluorobenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(5-ethoxy-5-oxopentyl)sulfanyl-5-fluorobenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(5-ethoxy-5-oxopentyl)sulfanyl-5-fluorobenzimidazol-1-yl]acetic acid is CCOC(=O)CCCCSc1nc2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[2-(5-ethoxy-5-oxopentyl)sulfanyl-5-fluorobenzimidazol-1-yl]acetic acid?
The InChIKey is VANMWGTUWIUYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O4S/c1-2-23-15(22)5-3-4-8-24-16-18-12-9-11(17)6-7-13(12)19(16)10-14(20)21/h6-7,9H,2-5,8,10H2,1H3,(H,20,21).
What are the key properties of 2-[2-(5-ethoxy-5-oxopentyl)sulfanyl-5-fluorobenzimidazol-1-yl]acetic acid?
2-[2-(5-ethoxy-5-oxopentyl)sulfanyl-5-fluorobenzimidazol-1-yl]acetic acid has a molecular weight of 354.40 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-ethoxy-5-oxopentyl)sulfanyl-5-fluorobenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 11710112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).