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

C33H26F2N4O2S2 — CID 165022113

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

5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione (PubChem CID 165022113) has the molecular formula C33H26F2N4O2S2 and a molecular weight of 612.73 g/mol. Its IUPAC name is 5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione.

Molecular Properties

• Compound Name: 5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
• PubChem CID: 165022113
• Molecular Formula: C33H26F2N4O2S2
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.15
• IUPAC Name: 5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(/N=C4\C(=O)C(=O)C5C(F)CC(F)CC45)c4nsnc34)s2)cc1
• InChI: InChI=1S/C33H26F2N4O2S2/c1-17-3-7-20(8-4-17)39(21-9-5-18(2)6-10-21)27-14-13-26(42-27)22-11-12-25(31-29(22)37-43-38-31)36-30-23-15-19(34)16-24(35)28(23)32(40)33(30)41/h3-14,19,23-24,28H,15-16H2,1-2H3/b36-30-
• InChIKey: CAZPEDGQDGLBRH-BBTNWVSFSA-N
• XLogP: 8.43
• TPSA: 75.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione (CID 165022113) is 5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione.

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

The canonical SMILES for 5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(/N=C4\C(=O)C(=O)C5C(F)CC(F)CC45)c4nsnc34)s2)cc1.

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

The InChIKey is CAZPEDGQDGLBRH-BBTNWVSFSA-N. The full InChI is InChI=1S/C33H26F2N4O2S2/c1-17-3-7-20(8-4-17)39(21-9-5-18(2)6-10-21)27-14-13-26(42-27)22-11-12-25(31-29(22)37-43-38-31)36-30-23-15-19(34)16-24(35)28(23)32(40)33(30)41/h3-14,19,23-24,28H,15-16H2,1-2H3/b36-30-.

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

5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione has a molecular weight of 612.73 g/mol, XLogP of 8.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione is sourced from PubChem (CID 165022113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).