tert-butyl (4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate

C21H22Cl2N2O2S — CID 86596328

IUPACtert-butyl (4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate
SMILESCSC1=N[C@@H](c2cccc(Cl)c2)[C@@H](c2cccc(Cl)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H22Cl2N2O2S/c1-21(2,3)27-20(26)25-18(14-8-6-10-16(23)12-14)17(24-19(25)28-4)13-7-5-9-15(22)11-13/h5-12,17-18H,1-4H3/t17-,18+/m0/s1
InChIKeyMLSPQZXFWGWBAJ-ZWKOTPCHSA-N
MW437.39 g/mol
LogP6.75
Rot. Bonds2

About tert-butyl (4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate

tert-butyl (4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate (PubChem CID 86596328) has the molecular formula C21H22Cl2N2O2S and a molecular weight of 437.39 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate
PubChem CID86596328
Molecular FormulaC21H22Cl2N2O2S
Molecular Weight437.39 g/mol
Exact Mass436.08
IUPAC Nametert-butyl (4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate
SMILESCSC1=N[C@@H](c2cccc(Cl)c2)[C@@H](c2cccc(Cl)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H22Cl2N2O2S/c1-21(2,3)27-20(26)25-18(14-8-6-10-16(23)12-14)17(24-19(25)28-4)13-7-5-9-15(22)11-13/h5-12,17-18H,1-4H3/t17-,18+/m0/s1
InChIKeyMLSPQZXFWGWBAJ-ZWKOTPCHSA-N
XLogP6.75
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.39
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,5-Bis[(3-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one
CID 10525491
tert-butyl 4,5-bis(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate
CID 141106211
tert-butyl (4S,5R)-4,5-bis(4-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate
CID 141106244
tert-butyl (4S,5R)-4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate
CID 141106245
tert-butyl (4S,5R)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate
CID 141106246
tert-butyl 4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylate
CID 141106260
(4S,5R)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
CID 68568150
(4R,5S)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
CID 68568152
4,5-Bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
CID 68568153
(4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
CID 68568564
(4R,5S)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
CID 68568565
4,5-Bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
CID 68568567

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate (CID 86596328) is tert-butyl (4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate is CSC1=N[C@@H](c2cccc(Cl)c2)[C@@H](c2cccc(Cl)c2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is MLSPQZXFWGWBAJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H22Cl2N2O2S/c1-21(2,3)27-20(26)25-18(14-8-6-10-16(23)12-14)17(24-19(25)28-4)13-7-5-9-15(22)11-13/h5-12,17-18H,1-4H3/t17-,18+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate?
tert-butyl (4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 437.39 g/mol, XLogP of 6.75, 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(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 86596328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).