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

C17H14Cl2N2O2S — CID 68568153

IUPAC4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
SMILESCSC1=NC(c2ccccc2Cl)C(c2ccccc2Cl)N1C(=O)O
InChIInChI=1S/C17H14Cl2N2O2S/c1-24-16-20-14(10-6-2-4-8-12(10)18)15(21(16)17(22)23)11-7-3-5-9-13(11)19/h2-9,14-15H,1H3,(H,22,23)
InChIKeyLMAJCWZLTIQOHP-UHFFFAOYSA-N
MW381.28 g/mol
LogP5.49
Rot. Bonds2

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

4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid (PubChem CID 68568153) has the molecular formula C17H14Cl2N2O2S and a molecular weight of 381.28 g/mol. Its IUPAC name is 4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid.

Molecular Properties

Compound Name4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
PubChem CID68568153
Molecular FormulaC17H14Cl2N2O2S
Molecular Weight381.28 g/mol
Exact Mass380.02
IUPAC Name4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
SMILESCSC1=NC(c2ccccc2Cl)C(c2ccccc2Cl)N1C(=O)O
InChIInChI=1S/C17H14Cl2N2O2S/c1-24-16-20-14(10-6-2-4-8-12(10)18)15(21(16)17(22)23)11-7-3-5-9-13(11)19/h2-9,14-15H,1H3,(H,22,23)
InChIKeyLMAJCWZLTIQOHP-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid?
The IUPAC name of 4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid (CID 68568153) is 4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid.
What is the SMILES notation for 4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid?
The canonical SMILES for 4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid is CSC1=NC(c2ccccc2Cl)C(c2ccccc2Cl)N1C(=O)O.
What is the InChIKey of 4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid?
The InChIKey is LMAJCWZLTIQOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O2S/c1-24-16-20-14(10-6-2-4-8-12(10)18)15(21(16)17(22)23)11-7-3-5-9-13(11)19/h2-9,14-15H,1H3,(H,22,23).
What are the key properties of 4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid?
4,5-bis(2-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 4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid is sourced from PubChem (CID 68568153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).