4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole;oxalic acid

C22H24N2O5S — CID 21155114

IUPAC4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole;oxalic acid
SMILESCc1[nH]cnc1CSCCOC(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C20H22N2OS.C2H2O4/c1-16-19(22-15-21-16)14-24-13-12-23-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3-1(4)2(5)6/h2-11,15,20H,12-14H2,1H3,(H,21,22);(H,3,4)(H,5,6)
InChIKeyPWFCAWVGKJFMLP-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.91
Rot. Bonds8

About 4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole;oxalic acid

4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole;oxalic acid (PubChem CID 21155114) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is 4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole;oxalic acid.

Molecular Properties

Compound Name4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole;oxalic acid
PubChem CID21155114
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole;oxalic acid
SMILESCc1[nH]cnc1CSCCOC(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C20H22N2OS.C2H2O4/c1-16-19(22-15-21-16)14-24-13-12-23-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3-1(4)2(5)6/h2-11,15,20H,12-14H2,1H3,(H,21,22);(H,3,4)(H,5,6)
InChIKeyPWFCAWVGKJFMLP-UHFFFAOYSA-N
XLogP3.91
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole;oxalic acid?
The IUPAC name of 4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole;oxalic acid (CID 21155114) is 4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole;oxalic acid.
What is the SMILES notation for 4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole;oxalic acid?
The canonical SMILES for 4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole;oxalic acid is Cc1[nH]cnc1CSCCOC(c1ccccc1)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole;oxalic acid?
The InChIKey is PWFCAWVGKJFMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS.C2H2O4/c1-16-19(22-15-21-16)14-24-13-12-23-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3-1(4)2(5)6/h2-11,15,20H,12-14H2,1H3,(H,21,22);(H,3,4)(H,5,6).
What are the key properties of 4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole;oxalic acid?
4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole;oxalic acid has a molecular weight of 428.51 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole;oxalic acid is sourced from PubChem (CID 21155114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).