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

C22H24F2N2O2S — CID 141106260

IUPACtert-butyl 4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate
SMILESCSC1=NC(C)(c2cccc(F)c2)C(c2cccc(F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H24F2N2O2S/c1-21(2,3)28-20(27)26-18(14-8-6-10-16(23)12-14)22(4,25-19(26)29-5)15-9-7-11-17(24)13-15/h6-13,18H,1-5H3
InChIKeyJMBIWABBPSKLTG-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.89
Rot. Bonds2

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

tert-butyl 4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate (PubChem CID 141106260) has the molecular formula C22H24F2N2O2S and a molecular weight of 418.51 g/mol. Its IUPAC name is tert-butyl 4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate
PubChem CID141106260
Molecular FormulaC22H24F2N2O2S
Molecular Weight418.51 g/mol
Exact Mass418.15
IUPAC Nametert-butyl 4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate
SMILESCSC1=NC(C)(c2cccc(F)c2)C(c2cccc(F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H24F2N2O2S/c1-21(2,3)28-20(27)26-18(14-8-6-10-16(23)12-14)22(4,25-19(26)29-5)15-9-7-11-17(24)13-15/h6-13,18H,1-5H3
InChIKeyJMBIWABBPSKLTG-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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Related Compounds

tert-butyl 3-[(4-fluorophenyl)-phenylmethyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415117
tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415212
(4R,5S)-4,5-bis(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid
CID 68565884
4,5-bis(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid
CID 68565886
(4R,5S)-4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid
CID 68568234
4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid
CID 68568236
(4S,5S)-4,5-bis(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid
CID 68569750
(4R,5S)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
CID 68573241
4,5-Bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
CID 68573244
(4R,5S)-4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
CID 68573602
4,5-Bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
CID 68573603
(4R,5S)-4,5-bis(4-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
CID 68608400

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate?
The IUPAC name of tert-butyl 4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate (CID 141106260) is tert-butyl 4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate.
What is the SMILES notation for tert-butyl 4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate?
The canonical SMILES for tert-butyl 4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate is CSC1=NC(C)(c2cccc(F)c2)C(c2cccc(F)c2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate?
The InChIKey is JMBIWABBPSKLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O2S/c1-21(2,3)28-20(27)26-18(14-8-6-10-16(23)12-14)22(4,25-19(26)29-5)15-9-7-11-17(24)13-15/h6-13,18H,1-5H3.
What are the key properties of tert-butyl 4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate?
tert-butyl 4,5-bis(3-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(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate is sourced from PubChem (CID 141106260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).