(4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid

C17H14Cl2N2O2S — CID 68568564

IUPAC(4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
SMILESCSC1=N[C@@H](c2cccc(Cl)c2)[C@@H](c2cccc(Cl)c2)N1C(=O)O
InChIInChI=1S/C17H14Cl2N2O2S/c1-24-16-20-14(10-4-2-6-12(18)8-10)15(21(16)17(22)23)11-5-3-7-13(19)9-11/h2-9,14-15H,1H3,(H,22,23)/t14-,15+/m0/s1
InChIKeyUERFYKKZDIAZLJ-LSDHHAIUSA-N
MW381.28 g/mol
LogP5.49
Rot. Bonds2

About (4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid

(4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid (PubChem CID 68568564) has the molecular formula C17H14Cl2N2O2S and a molecular weight of 381.28 g/mol. Its IUPAC name is (4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
PubChem CID68568564
Molecular FormulaC17H14Cl2N2O2S
Molecular Weight381.28 g/mol
Exact Mass380.02
IUPAC Name(4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
SMILESCSC1=N[C@@H](c2cccc(Cl)c2)[C@@H](c2cccc(Cl)c2)N1C(=O)O
InChIInChI=1S/C17H14Cl2N2O2S/c1-24-16-20-14(10-4-2-6-12(18)8-10)15(21(16)17(22)23)11-5-3-7-13(19)9-11/h2-9,14-15H,1H3,(H,22,23)/t14-,15+/m0/s1
InChIKeyUERFYKKZDIAZLJ-LSDHHAIUSA-N
XLogP5.49
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.28
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
(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
4,5-Bis(4-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
CID 68608404
(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)-2-methylsulfanyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylic acid
CID 68568239
(4R,5S)-2-methylsulfanyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylic acid
CID 68568240

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid?
The IUPAC name of (4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid (CID 68568564) is (4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid.
What is the SMILES notation for (4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid?
The canonical SMILES for (4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid is CSC1=N[C@@H](c2cccc(Cl)c2)[C@@H](c2cccc(Cl)c2)N1C(=O)O.
What is the InChIKey of (4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid?
The InChIKey is UERFYKKZDIAZLJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H14Cl2N2O2S/c1-24-16-20-14(10-4-2-6-12(18)8-10)15(21(16)17(22)23)11-5-3-7-13(19)9-11/h2-9,14-15H,1H3,(H,22,23)/t14-,15+/m0/s1.
What are the key properties of (4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid?
(4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid has a molecular weight of 381.28 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid is sourced from PubChem (CID 68568564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).