N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-N-dibenzofuran-3-yl-2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-5-amine

C44H28N2O3S — CID 170420313

About N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-N-dibenzofuran-3-yl-2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-5-amine

N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-N-dibenzofuran-3-yl-2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-5-amine (PubChem CID 170420313) has the molecular formula C44H28N2O3S and a molecular weight of 664.79 g/mol. Its IUPAC name is N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-N-dibenzofuran-3-yl-2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-5-amine.

Molecular Properties

• Compound Name: N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-N-dibenzofuran-3-yl-2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-5-amine
• PubChem CID: 170420313
• Molecular Formula: C44H28N2O3S
• Molecular Weight: 664.79 g/mol
• Exact Mass: 664.18
• IUPAC Name: N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-N-dibenzofuran-3-yl-2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-5-amine
• SMILES: C=C/C=C\c1c(C)oc2ccc(N(c3ccc4c(c3)oc3ccccc34)c3cc4nc(-c5ccccc5)sc4c4c3oc3ccccc34)cc12
• InChI: InChI=1S/C44H28N2O3S/c1-3-4-14-30-26(2)47-39-22-20-28(23-34(30)39)46(29-19-21-32-31-15-8-10-17-37(31)48-40(32)24-29)36-25-35-43(50-44(45-35)27-12-6-5-7-13-27)41-33-16-9-11-18-38(33)49-42(36)41/h3-25H,1H2,2H3/b14-4-
• InChIKey: IMRMSEAQFODCFZ-CPSFFCFKSA-N
• XLogP: 13.49
• TPSA: 55.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.79
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-N-dibenzofuran-3-yl-2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-5-amine?

The IUPAC name of N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-N-dibenzofuran-3-yl-2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-5-amine (CID 170420313) is N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-N-dibenzofuran-3-yl-2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-5-amine.

What is the SMILES notation for N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-N-dibenzofuran-3-yl-2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-5-amine?

The canonical SMILES for N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-N-dibenzofuran-3-yl-2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-5-amine is C=C/C=C\c1c(C)oc2ccc(N(c3ccc4c(c3)oc3ccccc34)c3cc4nc(-c5ccccc5)sc4c4c3oc3ccccc34)cc12.

What is the InChIKey of N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-N-dibenzofuran-3-yl-2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-5-amine?

The InChIKey is IMRMSEAQFODCFZ-CPSFFCFKSA-N. The full InChI is InChI=1S/C44H28N2O3S/c1-3-4-14-30-26(2)47-39-22-20-28(23-34(30)39)46(29-19-21-32-31-15-8-10-17-37(31)48-40(32)24-29)36-25-35-43(50-44(45-35)27-12-6-5-7-13-27)41-33-16-9-11-18-38(33)49-42(36)41/h3-25H,1H2,2H3/b14-4-.

What are the key properties of N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-N-dibenzofuran-3-yl-2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-5-amine?

N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-N-dibenzofuran-3-yl-2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-5-amine has a molecular weight of 664.79 g/mol, XLogP of 13.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-N-dibenzofuran-3-yl-2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-5-amine is sourced from PubChem (CID 170420313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).