3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione

C36H23F3N4O2S — CID 164759478

About 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione

3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione (PubChem CID 164759478) has the molecular formula C36H23F3N4O2S and a molecular weight of 632.67 g/mol. Its IUPAC name is 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione
• PubChem CID: 164759478
• Molecular Formula: C36H23F3N4O2S
• Molecular Weight: 632.67 g/mol
• Exact Mass: 632.15
• IUPAC Name: 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(/N=c4\c(=O)c(=O)c5cc(C(F)(F)F)ccc45)c4nsnc34)cc2)cc1
• InChI: InChI=1S/C36H23F3N4O2S/c1-20-3-10-24(11-4-20)43(25-12-5-21(2)6-13-25)26-14-7-22(8-15-26)27-17-18-30(33-31(27)41-46-42-33)40-32-28-16-9-23(36(37,38)39)19-29(28)34(44)35(32)45/h3-19H,1-2H3/b40-32-
• InChIKey: WDFACJUJASVPOY-KCFYYHDHSA-N
• XLogP: 8.45
• TPSA: 75.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.67
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione?

The IUPAC name of 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione (CID 164759478) is 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione.

What is the SMILES notation for 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione?

The canonical SMILES for 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(/N=c4\c(=O)c(=O)c5cc(C(F)(F)F)ccc45)c4nsnc34)cc2)cc1.

What is the InChIKey of 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione?

The InChIKey is WDFACJUJASVPOY-KCFYYHDHSA-N. The full InChI is InChI=1S/C36H23F3N4O2S/c1-20-3-10-24(11-4-20)43(25-12-5-21(2)6-13-25)26-14-7-22(8-15-26)27-17-18-30(33-31(27)41-46-42-33)40-32-28-16-9-23(36(37,38)39)19-29(28)34(44)35(32)45/h3-19H,1-2H3/b40-32-.

What are the key properties of 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione?

3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione has a molecular weight of 632.67 g/mol, XLogP of 8.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione is sourced from PubChem (CID 164759478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).