1,4-dimethyl-5-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile

C34H26N6O2S — CID 165014780

About 1,4-dimethyl-5-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile

1,4-dimethyl-5-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 165014780) has the molecular formula C34H26N6O2S and a molecular weight of 582.69 g/mol. Its IUPAC name is 1,4-dimethyl-5-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1,4-dimethyl-5-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 165014780
• Molecular Formula: C34H26N6O2S
• Molecular Weight: 582.69 g/mol
• Exact Mass: 582.18
• IUPAC Name: 1,4-dimethyl-5-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(C)C(=O)/C1=N/c1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2nsnc12
• InChI: InChI=1S/C34H26N6O2S/c1-20-5-11-24(12-6-20)40(25-13-7-21(2)8-14-25)26-15-9-23(10-16-26)27-17-18-29(32-31(27)37-43-38-32)36-30-22(3)28(19-35)33(41)39(4)34(30)42/h5-18H,1-4H3/b36-30+
• InChIKey: WBOKSTKZEOHUDN-FMIFUCRQSA-N
• XLogP: 7.36
• TPSA: 102.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.69
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of 1,4-dimethyl-5-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile (CID 165014780) is 1,4-dimethyl-5-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile.

What is the SMILES notation for 1,4-dimethyl-5-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile?

The canonical SMILES for 1,4-dimethyl-5-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C)C(=O)/C1=N/c1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2nsnc12.

What is the InChIKey of 1,4-dimethyl-5-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile?

The InChIKey is WBOKSTKZEOHUDN-FMIFUCRQSA-N. The full InChI is InChI=1S/C34H26N6O2S/c1-20-5-11-24(12-6-20)40(25-13-7-21(2)8-14-25)26-15-9-23(10-16-26)27-17-18-29(32-31(27)37-43-38-32)36-30-22(3)28(19-35)33(41)39(4)34(30)42/h5-18H,1-4H3/b36-30+.

What are the key properties of 1,4-dimethyl-5-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile?

1,4-dimethyl-5-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 582.69 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethyl-5-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 165014780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).