[2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone

C24H19FN2O2S — CID 3613714

IUPAC[2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone
SMILESO=C(C1c2ccccc2Oc2ccccc21)N1CCN=C1SCc1ccc(F)cc1
InChIInChI=1S/C24H19FN2O2S/c25-17-11-9-16(10-12-17)15-30-24-26-13-14-27(24)23(28)22-18-5-1-3-7-20(18)29-21-8-4-2-6-19(21)22/h1-12,22H,13-15H2
InChIKeyQVKDSQIURJMKGL-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.19
Rot. Bonds3

About [2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone

[2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone (PubChem CID 3613714) has the molecular formula C24H19FN2O2S and a molecular weight of 418.49 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone
PubChem CID3613714
Molecular FormulaC24H19FN2O2S
Molecular Weight418.49 g/mol
Exact Mass418.12
IUPAC Name[2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone
SMILESO=C(C1c2ccccc2Oc2ccccc21)N1CCN=C1SCc1ccc(F)cc1
InChIInChI=1S/C24H19FN2O2S/c25-17-11-9-16(10-12-17)15-30-24-26-13-14-27(24)23(28)22-18-5-1-3-7-20(18)29-21-8-4-2-6-19(21)22/h1-12,22H,13-15H2
InChIKeyQVKDSQIURJMKGL-UHFFFAOYSA-N
XLogP5.19
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone?
The IUPAC name of [2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone (CID 3613714) is [2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone.
What is the SMILES notation for [2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone?
The canonical SMILES for [2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone is O=C(C1c2ccccc2Oc2ccccc21)N1CCN=C1SCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone?
The InChIKey is QVKDSQIURJMKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O2S/c25-17-11-9-16(10-12-17)15-30-24-26-13-14-27(24)23(28)22-18-5-1-3-7-20(18)29-21-8-4-2-6-19(21)22/h1-12,22H,13-15H2.
What are the key properties of [2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone?
[2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone has a molecular weight of 418.49 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone is sourced from PubChem (CID 3613714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).