tert-butyl (4S,5R)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate

C21H22F2N2O2S — CID 141106246

IUPACtert-butyl (4S,5R)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate
SMILESCSC1=N[C@@H](c2ccccc2F)[C@@H](c2ccccc2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H22F2N2O2S/c1-21(2,3)27-20(26)25-18(14-10-6-8-12-16(14)23)17(24-19(25)28-4)13-9-5-7-11-15(13)22/h5-12,17-18H,1-4H3/t17-,18+/m0/s1
InChIKeyNBUKFVOPGTUSGC-ZWKOTPCHSA-N
MW404.48 g/mol
LogP5.72
Rot. Bonds2

About tert-butyl (4S,5R)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate

tert-butyl (4S,5R)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate (PubChem CID 141106246) has the molecular formula C21H22F2N2O2S and a molecular weight of 404.48 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate
PubChem CID141106246
Molecular FormulaC21H22F2N2O2S
Molecular Weight404.48 g/mol
Exact Mass404.14
IUPAC Nametert-butyl (4S,5R)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate
SMILESCSC1=N[C@@H](c2ccccc2F)[C@@H](c2ccccc2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H22F2N2O2S/c1-21(2,3)27-20(26)25-18(14-10-6-8-12-16(14)23)17(24-19(25)28-4)13-9-5-7-11-15(13)22/h5-12,17-18H,1-4H3/t17-,18+/m0/s1
InChIKeyNBUKFVOPGTUSGC-ZWKOTPCHSA-N
XLogP5.72
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4S,5R)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4S)-2-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylate
CID 6966236
tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate
CID 67135442
tert-butyl (4S,5R)-2-methyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
CID 86596335
tert-butyl 1-amino-1a,6b-dihydro-1H-cyclopropa[b]indole-2-carboxylate
CID 130870365
tert-butyl 6-bromo-5-chloro-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589985
tert-butyl (4S,5R)-2-[(4-fluorobenzoyl)amino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
CID 68569865
tert-butyl 9,10-dimethyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
CID 71188473
tert-butyl (2S,4S)-4-(2-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 177390217
tert-butyl (4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71188544
tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 67735629
3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(2-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 54365105
5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 19709476

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate (CID 141106246) is tert-butyl (4S,5R)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate is CSC1=N[C@@H](c2ccccc2F)[C@@H](c2ccccc2F)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S,5R)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is NBUKFVOPGTUSGC-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H22F2N2O2S/c1-21(2,3)27-20(26)25-18(14-10-6-8-12-16(14)23)17(24-19(25)28-4)13-9-5-7-11-15(13)22/h5-12,17-18H,1-4H3/t17-,18+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate?
tert-butyl (4S,5R)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 404.48 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 141106246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).