4-[(4-fluorophenyl)methylsulfanylmethyl]-2-[1-[(4-methylsulfanylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole

C23H23FN2OS2 — CID 20853078

IUPAC4-[(4-fluorophenyl)methylsulfanylmethyl]-2-[1-[(4-methylsulfanylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCSc1ccc(Cn2cccc2C2=NC(CSCc3ccc(F)cc3)CO2)cc1
InChIInChI=1S/C23H23FN2OS2/c1-28-21-10-6-17(7-11-21)13-26-12-2-3-22(26)23-25-20(14-27-23)16-29-15-18-4-8-19(24)9-5-18/h2-12,20H,13-16H2,1H3
InChIKeyCEAPBRWCRLLDHK-UHFFFAOYSA-N
MW426.58 g/mol
LogP5.48
Rot. Bonds8

About 4-[(4-fluorophenyl)methylsulfanylmethyl]-2-[1-[(4-methylsulfanylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole

4-[(4-fluorophenyl)methylsulfanylmethyl]-2-[1-[(4-methylsulfanylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 20853078) has the molecular formula C23H23FN2OS2 and a molecular weight of 426.58 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylsulfanylmethyl]-2-[1-[(4-methylsulfanylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylsulfanylmethyl]-2-[1-[(4-methylsulfanylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole
PubChem CID20853078
Molecular FormulaC23H23FN2OS2
Molecular Weight426.58 g/mol
Exact Mass426.12
IUPAC Name4-[(4-fluorophenyl)methylsulfanylmethyl]-2-[1-[(4-methylsulfanylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCSc1ccc(Cn2cccc2C2=NC(CSCc3ccc(F)cc3)CO2)cc1
InChIInChI=1S/C23H23FN2OS2/c1-28-21-10-6-17(7-11-21)13-26-12-2-3-22(26)23-25-20(14-27-23)16-29-15-18-4-8-19(24)9-5-18/h2-12,20H,13-16H2,1H3
InChIKeyCEAPBRWCRLLDHK-UHFFFAOYSA-N
XLogP5.48
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(4-fluorophenyl)methylsulfanylmethyl]-2-[1-[(4-methylsulfanylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole 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 4-[(4-fluorophenyl)methylsulfanylmethyl]-2-[1-[(4-methylsulfanylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-[(4-fluorophenyl)methylsulfanylmethyl]-2-[1-[(4-methylsulfanylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole (CID 20853078) is 4-[(4-fluorophenyl)methylsulfanylmethyl]-2-[1-[(4-methylsulfanylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-[(4-fluorophenyl)methylsulfanylmethyl]-2-[1-[(4-methylsulfanylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-[(4-fluorophenyl)methylsulfanylmethyl]-2-[1-[(4-methylsulfanylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole is CSc1ccc(Cn2cccc2C2=NC(CSCc3ccc(F)cc3)CO2)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methylsulfanylmethyl]-2-[1-[(4-methylsulfanylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is CEAPBRWCRLLDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2OS2/c1-28-21-10-6-17(7-11-21)13-26-12-2-3-22(26)23-25-20(14-27-23)16-29-15-18-4-8-19(24)9-5-18/h2-12,20H,13-16H2,1H3.
What are the key properties of 4-[(4-fluorophenyl)methylsulfanylmethyl]-2-[1-[(4-methylsulfanylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
4-[(4-fluorophenyl)methylsulfanylmethyl]-2-[1-[(4-methylsulfanylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 426.58 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methylsulfanylmethyl]-2-[1-[(4-methylsulfanylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 20853078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).