tert-butyl 4,5-bis(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate

C22H24F2N2O2S — CID 141106211

IUPACtert-butyl 4,5-bis(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate
SMILESCSC1=NC(C)(c2ccc(F)cc2)C(c2ccc(F)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H24F2N2O2S/c1-21(2,3)28-20(27)26-18(14-6-10-16(23)11-7-14)22(4,25-19(26)29-5)15-8-12-17(24)13-9-15/h6-13,18H,1-5H3
InChIKeyKHTYQVOYQVCYRC-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.89
Rot. Bonds2

About tert-butyl 4,5-bis(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate

tert-butyl 4,5-bis(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate (PubChem CID 141106211) has the molecular formula C22H24F2N2O2S and a molecular weight of 418.51 g/mol. Its IUPAC name is tert-butyl 4,5-bis(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,5-bis(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate
PubChem CID141106211
Molecular FormulaC22H24F2N2O2S
Molecular Weight418.51 g/mol
Exact Mass418.15
IUPAC Nametert-butyl 4,5-bis(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate
SMILESCSC1=NC(C)(c2ccc(F)cc2)C(c2ccc(F)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H24F2N2O2S/c1-21(2,3)28-20(27)26-18(14-6-10-16(23)11-7-14)22(4,25-19(26)29-5)15-8-12-17(24)13-9-15/h6-13,18H,1-5H3
InChIKeyKHTYQVOYQVCYRC-UHFFFAOYSA-N
XLogP5.89
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,5-bis(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate?
The IUPAC name of tert-butyl 4,5-bis(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate (CID 141106211) is tert-butyl 4,5-bis(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate.
What is the SMILES notation for tert-butyl 4,5-bis(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate?
The canonical SMILES for tert-butyl 4,5-bis(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate is CSC1=NC(C)(c2ccc(F)cc2)C(c2ccc(F)cc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4,5-bis(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate?
The InChIKey is KHTYQVOYQVCYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O2S/c1-21(2,3)28-20(27)26-18(14-6-10-16(23)11-7-14)22(4,25-19(26)29-5)15-8-12-17(24)13-9-15/h6-13,18H,1-5H3.
What are the key properties of tert-butyl 4,5-bis(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate?
tert-butyl 4,5-bis(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate has a molecular weight of 418.51 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,5-bis(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate is sourced from PubChem (CID 141106211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).