2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanylacetic acid

C14H15FN2O2S — CID 651233

IUPAC2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanylacetic acid
SMILESCCCn1c(-c2ccc(F)cc2)cnc1SCC(=O)O
InChIInChI=1S/C14H15FN2O2S/c1-2-7-17-12(10-3-5-11(15)6-4-10)8-16-14(17)20-9-13(18)19/h3-6,8H,2,7,9H2,1H3,(H,18,19)
InChIKeyUVWXNBIENIWIFI-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.28
Rot. Bonds6

About 2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanylacetic acid

2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanylacetic acid (PubChem CID 651233) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanylacetic acid
PubChem CID651233
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanylacetic acid
SMILESCCCn1c(-c2ccc(F)cc2)cnc1SCC(=O)O
InChIInChI=1S/C14H15FN2O2S/c1-2-7-17-12(10-3-5-11(15)6-4-10)8-16-14(17)20-9-13(18)19/h3-6,8H,2,7,9H2,1H3,(H,18,19)
InChIKeyUVWXNBIENIWIFI-UHFFFAOYSA-N
XLogP3.28
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanylacetic acid (CID 651233) is 2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanylacetic acid is CCCn1c(-c2ccc(F)cc2)cnc1SCC(=O)O.
What is the InChIKey of 2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is UVWXNBIENIWIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-2-7-17-12(10-3-5-11(15)6-4-10)8-16-14(17)20-9-13(18)19/h3-6,8H,2,7,9H2,1H3,(H,18,19).
What are the key properties of 2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanylacetic acid?
2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 294.35 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 651233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).