1-[4-[3-fluoro-5-(oxan-2-yl)phenyl]sulfanylphenyl]-2-methylimidazole

C21H21FN2OS — CID 142638881

IUPAC1-[4-[3-fluoro-5-(oxan-2-yl)phenyl]sulfanylphenyl]-2-methylimidazole
SMILESCc1nccn1-c1ccc(Sc2cc(F)cc(C3CCCCO3)c2)cc1
InChIInChI=1S/C21H21FN2OS/c1-15-23-9-10-24(15)18-5-7-19(8-6-18)26-20-13-16(12-17(22)14-20)21-4-2-3-11-25-21/h5-10,12-14,21H,2-4,11H2,1H3
InChIKeyNEGOCOQMSHMPKB-UHFFFAOYSA-N
MW368.48 g/mol
LogP5.71
Rot. Bonds4

About 1-[4-[3-fluoro-5-(oxan-2-yl)phenyl]sulfanylphenyl]-2-methylimidazole

1-[4-[3-fluoro-5-(oxan-2-yl)phenyl]sulfanylphenyl]-2-methylimidazole (PubChem CID 142638881) has the molecular formula C21H21FN2OS and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[4-[3-fluoro-5-(oxan-2-yl)phenyl]sulfanylphenyl]-2-methylimidazole.

Molecular Properties

Compound Name1-[4-[3-fluoro-5-(oxan-2-yl)phenyl]sulfanylphenyl]-2-methylimidazole
PubChem CID142638881
Molecular FormulaC21H21FN2OS
Molecular Weight368.48 g/mol
Exact Mass368.14
IUPAC Name1-[4-[3-fluoro-5-(oxan-2-yl)phenyl]sulfanylphenyl]-2-methylimidazole
SMILESCc1nccn1-c1ccc(Sc2cc(F)cc(C3CCCCO3)c2)cc1
InChIInChI=1S/C21H21FN2OS/c1-15-23-9-10-24(15)18-5-7-19(8-6-18)26-20-13-16(12-17(22)14-20)21-4-2-3-11-25-21/h5-10,12-14,21H,2-4,11H2,1H3
InChIKeyNEGOCOQMSHMPKB-UHFFFAOYSA-N
XLogP5.71
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-fluoro-5-(oxan-2-yl)phenyl]sulfanylphenyl]-2-methylimidazole?
The IUPAC name of 1-[4-[3-fluoro-5-(oxan-2-yl)phenyl]sulfanylphenyl]-2-methylimidazole (CID 142638881) is 1-[4-[3-fluoro-5-(oxan-2-yl)phenyl]sulfanylphenyl]-2-methylimidazole.
What is the SMILES notation for 1-[4-[3-fluoro-5-(oxan-2-yl)phenyl]sulfanylphenyl]-2-methylimidazole?
The canonical SMILES for 1-[4-[3-fluoro-5-(oxan-2-yl)phenyl]sulfanylphenyl]-2-methylimidazole is Cc1nccn1-c1ccc(Sc2cc(F)cc(C3CCCCO3)c2)cc1.
What is the InChIKey of 1-[4-[3-fluoro-5-(oxan-2-yl)phenyl]sulfanylphenyl]-2-methylimidazole?
The InChIKey is NEGOCOQMSHMPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2OS/c1-15-23-9-10-24(15)18-5-7-19(8-6-18)26-20-13-16(12-17(22)14-20)21-4-2-3-11-25-21/h5-10,12-14,21H,2-4,11H2,1H3.
What are the key properties of 1-[4-[3-fluoro-5-(oxan-2-yl)phenyl]sulfanylphenyl]-2-methylimidazole?
1-[4-[3-fluoro-5-(oxan-2-yl)phenyl]sulfanylphenyl]-2-methylimidazole has a molecular weight of 368.48 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-fluoro-5-(oxan-2-yl)phenyl]sulfanylphenyl]-2-methylimidazole is sourced from PubChem (CID 142638881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).