1-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-N-(4-morpholin-4-ylphenyl)methanimine

C22H20N4O2S — CID 1257895

IUPAC1-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-N-(4-morpholin-4-ylphenyl)methanimine
SMILESC(=N/c1ccc(N2CCOCC2)cc1)\c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIInChI=1S/C22H20N4O2S/c1-2-4-20-19(3-1)24-22(25-20)29-21-10-9-18(28-21)15-23-16-5-7-17(8-6-16)26-11-13-27-14-12-26/h1-10,15H,11-14H2,(H,24,25)/b23-15+
InChIKeyUCZCGZVWIHJYAE-HZHRSRAPSA-N
MW404.50 g/mol
LogP4.89
Rot. Bonds5

About 1-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-N-(4-morpholin-4-ylphenyl)methanimine

1-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-N-(4-morpholin-4-ylphenyl)methanimine (PubChem CID 1257895) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 1-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-N-(4-morpholin-4-ylphenyl)methanimine.

Molecular Properties

Compound Name1-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-N-(4-morpholin-4-ylphenyl)methanimine
PubChem CID1257895
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name1-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-N-(4-morpholin-4-ylphenyl)methanimine
SMILESC(=N/c1ccc(N2CCOCC2)cc1)\c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIInChI=1S/C22H20N4O2S/c1-2-4-20-19(3-1)24-22(25-20)29-21-10-9-18(28-21)15-23-16-5-7-17(8-6-16)26-11-13-27-14-12-26/h1-10,15H,11-14H2,(H,24,25)/b23-15+
InChIKeyUCZCGZVWIHJYAE-HZHRSRAPSA-N
XLogP4.89
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-N-(4-morpholin-4-ylphenyl)methanimine?
The IUPAC name of 1-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-N-(4-morpholin-4-ylphenyl)methanimine (CID 1257895) is 1-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-N-(4-morpholin-4-ylphenyl)methanimine.
What is the SMILES notation for 1-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-N-(4-morpholin-4-ylphenyl)methanimine?
The canonical SMILES for 1-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-N-(4-morpholin-4-ylphenyl)methanimine is C(=N/c1ccc(N2CCOCC2)cc1)\c1ccc(Sc2nc3ccccc3[nH]2)o1.
What is the InChIKey of 1-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-N-(4-morpholin-4-ylphenyl)methanimine?
The InChIKey is UCZCGZVWIHJYAE-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-2-4-20-19(3-1)24-22(25-20)29-21-10-9-18(28-21)15-23-16-5-7-17(8-6-16)26-11-13-27-14-12-26/h1-10,15H,11-14H2,(H,24,25)/b23-15+.
What are the key properties of 1-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-N-(4-morpholin-4-ylphenyl)methanimine?
1-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-N-(4-morpholin-4-ylphenyl)methanimine has a molecular weight of 404.50 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-N-(4-morpholin-4-ylphenyl)methanimine is sourced from PubChem (CID 1257895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).