3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione

C34H21F3N4O2S2 — CID 164759429

About 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione

3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione (PubChem CID 164759429) has the molecular formula C34H21F3N4O2S2 and a molecular weight of 638.70 g/mol. Its IUPAC name is 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione
• PubChem CID: 164759429
• Molecular Formula: C34H21F3N4O2S2
• Molecular Weight: 638.70 g/mol
• Exact Mass: 638.11
• IUPAC Name: 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-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)s2)cc1
• InChI: InChI=1S/C34H21F3N4O2S2/c1-18-3-8-21(9-4-18)41(22-10-5-19(2)6-11-22)28-16-15-27(44-28)24-13-14-26(31-29(24)39-45-40-31)38-30-23-12-7-20(34(35,36)37)17-25(23)32(42)33(30)43/h3-17H,1-2H3/b38-30-
• InChIKey: ILUQOZQVTWUYTJ-ZREQDNEKSA-N
• XLogP: 8.51
• TPSA: 75.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.70
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione?

The IUPAC name of 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione (CID 164759429) is 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione.

What is the SMILES notation for 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione?

The canonical SMILES for 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-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)s2)cc1.

What is the InChIKey of 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione?

The InChIKey is ILUQOZQVTWUYTJ-ZREQDNEKSA-N. The full InChI is InChI=1S/C34H21F3N4O2S2/c1-18-3-8-21(9-4-18)41(22-10-5-19(2)6-11-22)28-16-15-27(44-28)24-13-14-26(31-29(24)39-45-40-31)38-30-23-12-7-20(34(35,36)37)17-25(23)32(42)33(30)43/h3-17H,1-2H3/b38-30-.

What are the key properties of 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione?

3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione has a molecular weight of 638.70 g/mol, XLogP of 8.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione is sourced from PubChem (CID 164759429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).