[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C18H14ClF3N2OS — CID 4078363

IUPAC[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN=C1SCc1ccccc1Cl
InChIInChI=1S/C18H14ClF3N2OS/c19-15-8-4-1-5-12(15)11-26-17-23-9-10-24(17)16(25)13-6-2-3-7-14(13)18(20,21)22/h1-8H,9-11H2
InChIKeyDVQOYTCDQVFYQM-UHFFFAOYSA-N
MW398.84 g/mol
LogP5.10
Rot. Bonds3

About [2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 4078363) has the molecular formula C18H14ClF3N2OS and a molecular weight of 398.84 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID4078363
Molecular FormulaC18H14ClF3N2OS
Molecular Weight398.84 g/mol
Exact Mass398.05
IUPAC Name[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN=C1SCc1ccccc1Cl
InChIInChI=1S/C18H14ClF3N2OS/c19-15-8-4-1-5-12(15)11-26-17-23-9-10-24(17)16(25)13-6-2-3-7-14(13)18(20,21)22/h1-8H,9-11H2
InChIKeyDVQOYTCDQVFYQM-UHFFFAOYSA-N
XLogP5.10
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.84
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)-[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5076105
(5-chloro-2-nitrophenyl)-[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5020276
[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-cyclohexylmethanone
CID 4109174
2-(4-chlorophenyl)-1-[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4246907
1,3-benzodioxol-5-yl-[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4685876
[2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-naphthalen-1-ylmethanone
CID 4208332
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
(2-bromophenyl)-[2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4537201
(2-ethoxyphenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 3442350
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 108545273
[2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 3568673
[2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-ethoxyphenyl)methanone
CID 3390283

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 4078363) is [2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1CCN=C1SCc1ccccc1Cl.
What is the InChIKey of [2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is DVQOYTCDQVFYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2OS/c19-15-8-4-1-5-12(15)11-26-17-23-9-10-24(17)16(25)13-6-2-3-7-14(13)18(20,21)22/h1-8H,9-11H2.
What are the key properties of [2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 398.84 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 4078363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).