diethyl 3-phenyl-2-sulfanylidene-1H-imidazole-4,5-dicarboxylate

C15H16N2O4S — CID 3978955

IUPACdiethyl 3-phenyl-2-sulfanylidene-1H-imidazole-4,5-dicarboxylate
SMILESCCOC(=O)c1[nH]c(=S)n(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C15H16N2O4S/c1-3-20-13(18)11-12(14(19)21-4-2)17(15(22)16-11)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,22)
InChIKeyPJLJARJJENHAGL-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.89
Rot. Bonds5

About diethyl 3-phenyl-2-sulfanylidene-1H-imidazole-4,5-dicarboxylate

diethyl 3-phenyl-2-sulfanylidene-1H-imidazole-4,5-dicarboxylate (PubChem CID 3978955) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is diethyl 3-phenyl-2-sulfanylidene-1H-imidazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-phenyl-2-sulfanylidene-1H-imidazole-4,5-dicarboxylate
PubChem CID3978955
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Namediethyl 3-phenyl-2-sulfanylidene-1H-imidazole-4,5-dicarboxylate
SMILESCCOC(=O)c1[nH]c(=S)n(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C15H16N2O4S/c1-3-20-13(18)11-12(14(19)21-4-2)17(15(22)16-11)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,22)
InChIKeyPJLJARJJENHAGL-UHFFFAOYSA-N
XLogP2.89
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-phenyl-2-sulfanylidene-1H-imidazole-4,5-dicarboxylate?
The IUPAC name of diethyl 3-phenyl-2-sulfanylidene-1H-imidazole-4,5-dicarboxylate (CID 3978955) is diethyl 3-phenyl-2-sulfanylidene-1H-imidazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 3-phenyl-2-sulfanylidene-1H-imidazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 3-phenyl-2-sulfanylidene-1H-imidazole-4,5-dicarboxylate is CCOC(=O)c1[nH]c(=S)n(-c2ccccc2)c1C(=O)OCC.
What is the InChIKey of diethyl 3-phenyl-2-sulfanylidene-1H-imidazole-4,5-dicarboxylate?
The InChIKey is PJLJARJJENHAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-3-20-13(18)11-12(14(19)21-4-2)17(15(22)16-11)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,22).
What are the key properties of diethyl 3-phenyl-2-sulfanylidene-1H-imidazole-4,5-dicarboxylate?
diethyl 3-phenyl-2-sulfanylidene-1H-imidazole-4,5-dicarboxylate has a molecular weight of 320.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-phenyl-2-sulfanylidene-1H-imidazole-4,5-dicarboxylate is sourced from PubChem (CID 3978955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).