methyl-methylidene-[3-[4-[4-(4-methylthiophen-3-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl]-oxo-λ6-sulfane

C29H23F3N2OS2 — CID 163561281

IUPACmethyl-methylidene-[3-[4-[4-(4-methylthiophen-3-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl]-oxo-λ6-sulfane
SMILESC=S(C)(=O)c1cccc(-c2ccc(-n3cc(-c4cscc4C)nc3-c3ccccc3C(F)(F)F)cc2)c1
InChIInChI=1S/C29H23F3N2OS2/c1-19-17-36-18-25(19)27-16-34(28(33-27)24-9-4-5-10-26(24)29(30,31)32)22-13-11-20(12-14-22)21-7-6-8-23(15-21)37(2,3)35/h4-18H,2H2,1,3H3
InChIKeyFRKKRHDSNKTVDI-UHFFFAOYSA-N
MW536.64 g/mol
LogP7.97
Rot. Bonds5

About methyl-methylidene-[3-[4-[4-(4-methylthiophen-3-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl]-oxo-λ6-sulfane

methyl-methylidene-[3-[4-[4-(4-methylthiophen-3-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl]-oxo-λ6-sulfane (PubChem CID 163561281) has the molecular formula C29H23F3N2OS2 and a molecular weight of 536.64 g/mol. Its IUPAC name is methyl-methylidene-[3-[4-[4-(4-methylthiophen-3-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl]-oxo-λ6-sulfane.

Molecular Properties

Compound Namemethyl-methylidene-[3-[4-[4-(4-methylthiophen-3-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl]-oxo-λ6-sulfane
PubChem CID163561281
Molecular FormulaC29H23F3N2OS2
Molecular Weight536.64 g/mol
Exact Mass536.12
IUPAC Namemethyl-methylidene-[3-[4-[4-(4-methylthiophen-3-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl]-oxo-λ6-sulfane
SMILESC=S(C)(=O)c1cccc(-c2ccc(-n3cc(-c4cscc4C)nc3-c3ccccc3C(F)(F)F)cc2)c1
InChIInChI=1S/C29H23F3N2OS2/c1-19-17-36-18-25(19)27-16-34(28(33-27)24-9-4-5-10-26(24)29(30,31)32)22-13-11-20(12-14-22)21-7-6-8-23(15-21)37(2,3)35/h4-18H,2H2,1,3H3
InChIKeyFRKKRHDSNKTVDI-UHFFFAOYSA-N
XLogP7.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-propan-2-ylsulfonylphenyl)phenyl]-4-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]imidazole
CID 59251628
3-[4-[4-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]benzenesulfonamide
CID 59251379
4-(4-isocyanooxan-4-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole
CID 59240168
ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxylate;1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 159776110
5-[1-[4-(3-methylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one
CID 162556163
4-cyclopropyl-1-[4-(3-methylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole
CID 162556159
2-[1-[3-(3-propan-2-ylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251229
2-[1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251214
2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol
CID 59251617
2-[5-fluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251622
1,1-dimethoxy-N,N-dimethylethanamine;N'-hydroxy-1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboximidamide;5-methyl-3-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-1,2,4-oxadiazole
CID 172938436
4-(azetidin-1-yl)-1-[4-[3-[(E)-prop-1-enyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole
CID 143695433

Frequently Asked Questions

What is the IUPAC name of methyl-methylidene-[3-[4-[4-(4-methylthiophen-3-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl]-oxo-λ6-sulfane?
The IUPAC name of methyl-methylidene-[3-[4-[4-(4-methylthiophen-3-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl]-oxo-λ6-sulfane (CID 163561281) is methyl-methylidene-[3-[4-[4-(4-methylthiophen-3-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl]-oxo-λ6-sulfane.
What is the SMILES notation for methyl-methylidene-[3-[4-[4-(4-methylthiophen-3-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl]-oxo-λ6-sulfane?
The canonical SMILES for methyl-methylidene-[3-[4-[4-(4-methylthiophen-3-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl]-oxo-λ6-sulfane is C=S(C)(=O)c1cccc(-c2ccc(-n3cc(-c4cscc4C)nc3-c3ccccc3C(F)(F)F)cc2)c1.
What is the InChIKey of methyl-methylidene-[3-[4-[4-(4-methylthiophen-3-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl]-oxo-λ6-sulfane?
The InChIKey is FRKKRHDSNKTVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N2OS2/c1-19-17-36-18-25(19)27-16-34(28(33-27)24-9-4-5-10-26(24)29(30,31)32)22-13-11-20(12-14-22)21-7-6-8-23(15-21)37(2,3)35/h4-18H,2H2,1,3H3.
What are the key properties of methyl-methylidene-[3-[4-[4-(4-methylthiophen-3-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl]-oxo-λ6-sulfane?
methyl-methylidene-[3-[4-[4-(4-methylthiophen-3-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl]-oxo-λ6-sulfane has a molecular weight of 536.64 g/mol, XLogP of 7.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-methylidene-[3-[4-[4-(4-methylthiophen-3-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl]-oxo-λ6-sulfane is sourced from PubChem (CID 163561281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).