[2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C20H21FN2O4S — CID 4606261

IUPAC[2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN=C2SCc2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C20H21FN2O4S/c1-25-16-10-14(11-17(26-2)18(16)27-3)19(24)23-9-8-22-20(23)28-12-13-4-6-15(21)7-5-13/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyYPDDCXGUTUTZCX-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.60
Rot. Bonds6

About [2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 4606261) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID4606261
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name[2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN=C2SCc2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C20H21FN2O4S/c1-25-16-10-14(11-17(26-2)18(16)27-3)19(24)23-9-8-22-20(23)28-12-13-4-6-15(21)7-5-13/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyYPDDCXGUTUTZCX-UHFFFAOYSA-N
XLogP3.60
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4290659
[2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4585998
(4-chlorophenyl)-[2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4109173
[2-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 4206070
2-(4-fluorophenyl)-1-[2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4256420
(3,4-dimethoxyphenyl)-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5075756
[2-[(4-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3-fluorophenyl)methanone
CID 5236621
1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-2-(4-fluorophenyl)ethanone
CID 3669097
(2-ethoxyphenyl)-[2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4114598
(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-(3,4,5-triethoxyphenyl)methanone
CID 4585995
[2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-fluorophenyl)methanone
CID 4197618
(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-(2-ethoxyphenyl)methanone
CID 4572713

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 4606261) is [2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCN=C2SCc2ccc(F)cc2)cc(OC)c1OC.
What is the InChIKey of [2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is YPDDCXGUTUTZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-25-16-10-14(11-17(26-2)18(16)27-3)19(24)23-9-8-22-20(23)28-12-13-4-6-15(21)7-5-13/h4-7,10-11H,8-9,12H2,1-3H3.
What are the key properties of [2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 404.46 g/mol, XLogP of 3.60, 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]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 4606261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).