4-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-2-thiophen-2-yl-1,3-oxazole

C21H19N3O2S — CID 139970353

IUPAC4-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-2-thiophen-2-yl-1,3-oxazole
SMILESC(=C/c1coc(-c2cccs2)n1)\c1ccc(OCCCn2ccnc2)cc1
InChIInChI=1S/C21H19N3O2S/c1-3-20(27-14-1)21-23-18(15-26-21)7-4-17-5-8-19(9-6-17)25-13-2-11-24-12-10-22-16-24/h1,3-10,12,14-16H,2,11,13H2/b7-4+
InChIKeyQMEKWVGKCPNURN-QPJJXVBHSA-N
MW377.47 g/mol
LogP5.24
Rot. Bonds8

About 4-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-2-thiophen-2-yl-1,3-oxazole

4-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-2-thiophen-2-yl-1,3-oxazole (PubChem CID 139970353) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-2-thiophen-2-yl-1,3-oxazole.

Molecular Properties

Compound Name4-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-2-thiophen-2-yl-1,3-oxazole
PubChem CID139970353
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name4-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-2-thiophen-2-yl-1,3-oxazole
SMILESC(=C/c1coc(-c2cccs2)n1)\c1ccc(OCCCn2ccnc2)cc1
InChIInChI=1S/C21H19N3O2S/c1-3-20(27-14-1)21-23-18(15-26-21)7-4-17-5-8-19(9-6-17)25-13-2-11-24-12-10-22-16-24/h1,3-10,12,14-16H,2,11,13H2/b7-4+
InChIKeyQMEKWVGKCPNURN-QPJJXVBHSA-N
XLogP5.24
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.47
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-[(E)-2-phenylethenyl]phenoxy]propyl]imidazole
CID 67859856
2-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-4-thiophen-2-yl-1,3-oxazole
CID 22009726
N-[[4-(3-imidazol-1-ylpropoxy)phenyl]methylideneamino]aniline
CID 169383035
[[4-(3-imidazol-1-ylpropoxy)phenyl]methylideneamino]thiourea
CID 168535452
1-[4-(3-imidazol-1-ylpropoxy)phenyl]ethanol
CID 54961343
4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(4-methylthiophen-2-yl)-1,3-oxazole
CID 22009852
1-[4-(4-fluorophenoxy)butyl]imidazole
CID 31196577
1-[4-(4-chlorophenoxy)butyl]imidazole
CID 2843495
2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethanol
CID 104601036
1-[5-(4-fluorophenoxy)pentyl]imidazole
CID 2851826
1-[6-[4-(2-phenylethynyl)phenoxy]hexyl]imidazole
CID 101469157
1-[7-(4-methoxyphenyl)hept-6-enyl]imidazole;hydrochloride
CID 67808921

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-2-thiophen-2-yl-1,3-oxazole?
The IUPAC name of 4-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-2-thiophen-2-yl-1,3-oxazole (CID 139970353) is 4-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-2-thiophen-2-yl-1,3-oxazole.
What is the SMILES notation for 4-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-2-thiophen-2-yl-1,3-oxazole?
The canonical SMILES for 4-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-2-thiophen-2-yl-1,3-oxazole is C(=C/c1coc(-c2cccs2)n1)\c1ccc(OCCCn2ccnc2)cc1.
What is the InChIKey of 4-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-2-thiophen-2-yl-1,3-oxazole?
The InChIKey is QMEKWVGKCPNURN-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-3-20(27-14-1)21-23-18(15-26-21)7-4-17-5-8-19(9-6-17)25-13-2-11-24-12-10-22-16-24/h1,3-10,12,14-16H,2,11,13H2/b7-4+.
What are the key properties of 4-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-2-thiophen-2-yl-1,3-oxazole?
4-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-2-thiophen-2-yl-1,3-oxazole has a molecular weight of 377.47 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-2-thiophen-2-yl-1,3-oxazole is sourced from PubChem (CID 139970353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).