[2-[(4-fluorophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methyl furan-2-carboxylate

C17H15FN2O3S — CID 1476212

IUPAC[2-[(4-fluorophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methyl furan-2-carboxylate
SMILESCn1c(COC(=O)c2ccco2)cnc1SCc1ccc(F)cc1
InChIInChI=1S/C17H15FN2O3S/c1-20-14(10-23-16(21)15-3-2-8-22-15)9-19-17(20)24-11-12-4-6-13(18)7-5-12/h2-9H,10-11H2,1H3
InChIKeyXIBAJRJNESVVSL-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.80
Rot. Bonds6

About [2-[(4-fluorophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methyl furan-2-carboxylate

[2-[(4-fluorophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methyl furan-2-carboxylate (PubChem CID 1476212) has the molecular formula C17H15FN2O3S and a molecular weight of 346.38 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methyl furan-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methyl furan-2-carboxylate
PubChem CID1476212
Molecular FormulaC17H15FN2O3S
Molecular Weight346.38 g/mol
Exact Mass346.08
IUPAC Name[2-[(4-fluorophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methyl furan-2-carboxylate
SMILESCn1c(COC(=O)c2ccco2)cnc1SCc1ccc(F)cc1
InChIInChI=1S/C17H15FN2O3S/c1-20-14(10-23-16(21)15-3-2-8-22-15)9-19-17(20)24-11-12-4-6-13(18)7-5-12/h2-9H,10-11H2,1H3
InChIKeyXIBAJRJNESVVSL-UHFFFAOYSA-N
XLogP3.80
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(4-fluorophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methyl furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methyl furan-2-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methyl furan-2-carboxylate (CID 1476212) is [2-[(4-fluorophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methyl furan-2-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methyl furan-2-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methyl furan-2-carboxylate is Cn1c(COC(=O)c2ccco2)cnc1SCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methyl furan-2-carboxylate?
The InChIKey is XIBAJRJNESVVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3S/c1-20-14(10-23-16(21)15-3-2-8-22-15)9-19-17(20)24-11-12-4-6-13(18)7-5-12/h2-9H,10-11H2,1H3.
What are the key properties of [2-[(4-fluorophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methyl furan-2-carboxylate?
[2-[(4-fluorophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methyl furan-2-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methyl furan-2-carboxylate is sourced from PubChem (CID 1476212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).