2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenyl-1-prop-2-enylimidazole

C25H21FN2S — CID 3843457

IUPAC2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenyl-1-prop-2-enylimidazole
SMILESC=CCn1c(SCc2cccc(F)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H21FN2S/c1-2-16-28-24(21-13-7-4-8-14-21)23(20-11-5-3-6-12-20)27-25(28)29-18-19-10-9-15-22(26)17-19/h2-15,17H,1,16,18H2
InChIKeyAQVZXCXDHQKQNK-UHFFFAOYSA-N
MW400.52 g/mol
LogP6.83
Rot. Bonds7

About 2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenyl-1-prop-2-enylimidazole

2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenyl-1-prop-2-enylimidazole (PubChem CID 3843457) has the molecular formula C25H21FN2S and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenyl-1-prop-2-enylimidazole.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenyl-1-prop-2-enylimidazole
PubChem CID3843457
Molecular FormulaC25H21FN2S
Molecular Weight400.52 g/mol
Exact Mass400.14
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenyl-1-prop-2-enylimidazole
SMILESC=CCn1c(SCc2cccc(F)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H21FN2S/c1-2-16-28-24(21-13-7-4-8-14-21)23(20-11-5-3-6-12-20)27-25(28)29-18-19-10-9-15-22(26)17-19/h2-15,17H,1,16,18H2
InChIKeyAQVZXCXDHQKQNK-UHFFFAOYSA-N
XLogP6.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfanyl-4,5-diphenyl-1-prop-2-enylimidazole
CID 102517224
ethyl 2-[2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenylimidazol-1-yl]acetate
CID 4265892
2-[(4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-1-propylimidazole
CID 3798862
3-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19716547
2-benzylsulfanyl-4,5-diphenyl-1-propylimidazole
CID 3323531
2-[(4-fluorophenyl)methylsulfonyl]-4,5-diphenyl-1-prop-2-enylimidazole
CID 5188272
2-[(4-phenylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 16537910
3-[(3-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 19726198
3-[(2,5-dimethylphenoxy)methyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17304102
3-[(3-fluorophenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126093238
N-[[5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N,2-dimethylbut-2-en-1-amine
CID 74780578
3-[(4-chloro-2-methylphenoxy)methyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17302458

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenyl-1-prop-2-enylimidazole?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenyl-1-prop-2-enylimidazole (CID 3843457) is 2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenyl-1-prop-2-enylimidazole.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenyl-1-prop-2-enylimidazole?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenyl-1-prop-2-enylimidazole is C=CCn1c(SCc2cccc(F)c2)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenyl-1-prop-2-enylimidazole?
The InChIKey is AQVZXCXDHQKQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2S/c1-2-16-28-24(21-13-7-4-8-14-21)23(20-11-5-3-6-12-20)27-25(28)29-18-19-10-9-15-22(26)17-19/h2-15,17H,1,16,18H2.
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenyl-1-prop-2-enylimidazole?
2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenyl-1-prop-2-enylimidazole has a molecular weight of 400.52 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenyl-1-prop-2-enylimidazole is sourced from PubChem (CID 3843457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).