7-(4-methylimidazol-1-yl)-1,3-benzothiazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzoxazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,3-benzoxazole-4-carbaldehyde;5-(4-methylimidazol-1-yl)bicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde;7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-carbaldehyde

C62H51N13O8S — CID 158761041

About 7-(4-methylimidazol-1-yl)-1,3-benzothiazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzoxazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,3-benzoxazole-4-carbaldehyde;5-(4-methylimidazol-1-yl)bicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde;7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-carbaldehyde

7-(4-methylimidazol-1-yl)-1,3-benzothiazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzoxazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,3-benzoxazole-4-carbaldehyde;5-(4-methylimidazol-1-yl)bicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde;7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-carbaldehyde (PubChem CID 158761041) has the molecular formula C62H51N13O8S and a molecular weight of 1138.24 g/mol. Its IUPAC name is 7-(4-methylimidazol-1-yl)-1,3-benzothiazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzoxazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,3-benzoxazole-4-carbaldehyde;5-(4-methylimidazol-1-yl)bicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde;7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-carbaldehyde.

Molecular Properties

• Compound Name: 7-(4-methylimidazol-1-yl)-1,3-benzothiazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzoxazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,3-benzoxazole-4-carbaldehyde;5-(4-methylimidazol-1-yl)bicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde;7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-carbaldehyde
• PubChem CID: 158761041
• Molecular Formula: C62H51N13O8S
• Molecular Weight: 1138.24 g/mol
• Exact Mass: 1137.37
• IUPAC Name: 7-(4-methylimidazol-1-yl)-1,3-benzothiazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzoxazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,3-benzoxazole-4-carbaldehyde;5-(4-methylimidazol-1-yl)bicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde;7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-carbaldehyde
• SMILES: Cc1cn(-c2ccc(C=O)c3c2CC3)cn1.Cc1cn(-c2ccc(C=O)c3c2OCC3)cn1.Cc1cn(-c2ccc(C=O)c3cnoc23)cn1.Cc1cn(-c2ccc(C=O)c3ncoc23)cn1.Cc1cn(-c2ccc(C=O)c3ncsc23)cn1
• InChI: InChI=1S/C13H12N2O2.C13H12N2O.2C12H9N3O2.C12H9N3OS/c1-9-6-15(8-14-9)12-3-2-10(7-16)11-4-5-17-13(11)12;1-9-6-15(8-14-9)13-5-2-10(7-16)11-3-4-12(11)13;1-8-5-15(7-13-8)11-3-2-9(6-16)10-4-14-17-12(10)11;2*1-8-4-15(6-13-8)10-3-2-9(5-16)11-12(10)17-7-14-11/h2-3,6-8H,4-5H2,1H3;2,5-8H,3-4H2,1H3;3*2-7H,1H3
• InChIKey: IORBZMHFQHKRKY-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 248.63 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.24
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylimidazol-1-yl)-1,3-benzothiazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzoxazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,3-benzoxazole-4-carbaldehyde;5-(4-methylimidazol-1-yl)bicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde;7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-carbaldehyde?

The IUPAC name of 7-(4-methylimidazol-1-yl)-1,3-benzothiazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzoxazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,3-benzoxazole-4-carbaldehyde;5-(4-methylimidazol-1-yl)bicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde;7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-carbaldehyde (CID 158761041) is 7-(4-methylimidazol-1-yl)-1,3-benzothiazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzoxazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,3-benzoxazole-4-carbaldehyde;5-(4-methylimidazol-1-yl)bicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde;7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-carbaldehyde.

What is the SMILES notation for 7-(4-methylimidazol-1-yl)-1,3-benzothiazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzoxazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,3-benzoxazole-4-carbaldehyde;5-(4-methylimidazol-1-yl)bicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde;7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-carbaldehyde?

The canonical SMILES for 7-(4-methylimidazol-1-yl)-1,3-benzothiazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzoxazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,3-benzoxazole-4-carbaldehyde;5-(4-methylimidazol-1-yl)bicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde;7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-carbaldehyde is Cc1cn(-c2ccc(C=O)c3c2CC3)cn1.Cc1cn(-c2ccc(C=O)c3c2OCC3)cn1.Cc1cn(-c2ccc(C=O)c3cnoc23)cn1.Cc1cn(-c2ccc(C=O)c3ncoc23)cn1.Cc1cn(-c2ccc(C=O)c3ncsc23)cn1.

What is the InChIKey of 7-(4-methylimidazol-1-yl)-1,3-benzothiazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzoxazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,3-benzoxazole-4-carbaldehyde;5-(4-methylimidazol-1-yl)bicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde;7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-carbaldehyde?

The InChIKey is IORBZMHFQHKRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2.C13H12N2O.2C12H9N3O2.C12H9N3OS/c1-9-6-15(8-14-9)12-3-2-10(7-16)11-4-5-17-13(11)12;1-9-6-15(8-14-9)13-5-2-10(7-16)11-3-4-12(11)13;1-8-5-15(7-13-8)11-3-2-9(6-16)10-4-14-17-12(10)11;2*1-8-4-15(6-13-8)10-3-2-9(5-16)11-12(10)17-7-14-11/h2-3,6-8H,4-5H2,1H3;2,5-8H,3-4H2,1H3;3*2-7H,1H3.

What are the key properties of 7-(4-methylimidazol-1-yl)-1,3-benzothiazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzoxazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,3-benzoxazole-4-carbaldehyde;5-(4-methylimidazol-1-yl)bicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde;7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-carbaldehyde?

7-(4-methylimidazol-1-yl)-1,3-benzothiazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzoxazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,3-benzoxazole-4-carbaldehyde;5-(4-methylimidazol-1-yl)bicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde;7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-carbaldehyde has a molecular weight of 1138.24 g/mol, XLogP of 10.89, 10 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-methylimidazol-1-yl)-1,3-benzothiazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzoxazole-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,3-benzoxazole-4-carbaldehyde;5-(4-methylimidazol-1-yl)bicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde;7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-carbaldehyde is sourced from PubChem (CID 158761041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).