2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole;5-methyl-2-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole

C36H24N4O4S — CID 158708290

About 2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole;5-methyl-2-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole

2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole;5-methyl-2-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole (PubChem CID 158708290) has the molecular formula C36H24N4O4S and a molecular weight of 608.68 g/mol. Its IUPAC name is 2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole;5-methyl-2-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole;5-methyl-2-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole
• PubChem CID: 158708290
• Molecular Formula: C36H24N4O4S
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.15
• IUPAC Name: 2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole;5-methyl-2-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole
• SMILES: Cc1ccc2oc(/C=C/c3nc4cc(C)ccc4o3)nc2c1.c1ccc2oc(-c3ccc(-c4nc5ccccc5o4)s3)nc2c1
• InChI: InChI=1S/C18H10N2O2S.C18H14N2O2/c1-3-7-13-11(5-1)19-17(21-13)15-9-10-16(23-15)18-20-12-6-2-4-8-14(12)22-18;1-11-3-5-15-13(9-11)19-17(21-15)7-8-18-20-14-10-12(2)4-6-16(14)22-18/h1-10H;3-10H,1-2H3/b;8-7+
• InChIKey: IIJZXQVVBKTUBA-ILHSMLOTSA-N
• XLogP: 10.12
• TPSA: 104.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole;5-methyl-2-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole?

The IUPAC name of 2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole;5-methyl-2-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole (CID 158708290) is 2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole;5-methyl-2-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole;5-methyl-2-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole;5-methyl-2-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole is Cc1ccc2oc(/C=C/c3nc4cc(C)ccc4o3)nc2c1.c1ccc2oc(-c3ccc(-c4nc5ccccc5o4)s3)nc2c1.

What is the InChIKey of 2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole;5-methyl-2-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole?

The InChIKey is IIJZXQVVBKTUBA-ILHSMLOTSA-N. The full InChI is InChI=1S/C18H10N2O2S.C18H14N2O2/c1-3-7-13-11(5-1)19-17(21-13)15-9-10-16(23-15)18-20-12-6-2-4-8-14(12)22-18;1-11-3-5-15-13(9-11)19-17(21-15)7-8-18-20-14-10-12(2)4-6-16(14)22-18/h1-10H;3-10H,1-2H3/b;8-7+.

What are the key properties of 2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole;5-methyl-2-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole?

2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole;5-methyl-2-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole has a molecular weight of 608.68 g/mol, XLogP of 10.12, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole;5-methyl-2-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole is sourced from PubChem (CID 158708290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).