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

C21H24N2O4S — CID 4290659

IUPAC[2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN=C2SCc2ccccc2C)cc(OC)c1OC
InChIInChI=1S/C21H24N2O4S/c1-14-7-5-6-8-15(14)13-28-21-22-9-10-23(21)20(24)16-11-17(25-2)19(27-4)18(12-16)26-3/h5-8,11-12H,9-10,13H2,1-4H3
InChIKeySTHXWXRMPSZLOI-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.77
Rot. Bonds6

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

[2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 4290659) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is [2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID4290659
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name[2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN=C2SCc2ccccc2C)cc(OC)c1OC
InChIInChI=1S/C21H24N2O4S/c1-14-7-5-6-8-15(14)13-28-21-22-9-10-23(21)20(24)16-11-17(25-2)19(27-4)18(12-16)26-3/h5-8,11-12H,9-10,13H2,1-4H3
InChIKeySTHXWXRMPSZLOI-UHFFFAOYSA-N
XLogP3.77
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4585998
[2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4606261
(2,6-dimethoxyphenyl)-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 3570534
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116501
(3,4-dimethoxyphenyl)-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5075756
(2,4-dimethoxyphenyl)-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 3601741
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 7405247
[2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4092743
2-(4-chlorophenoxy)-2-methyl-1-[2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one
CID 4142676
[2-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 4206070
[2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-methoxyphenyl)methanone
CID 4156093
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116488

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 4290659) is [2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCN=C2SCc2ccccc2C)cc(OC)c1OC.
What is the InChIKey of [2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is STHXWXRMPSZLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-14-7-5-6-8-15(14)13-28-21-22-9-10-23(21)20(24)16-11-17(25-2)19(27-4)18(12-16)26-3/h5-8,11-12H,9-10,13H2,1-4H3.
What are the key properties of [2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 400.50 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 4290659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).