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

C33H20F2N4O2S2 — CID 164759397

About 5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-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]indene-1,2-dione (PubChem CID 164759397) has the molecular formula C33H20F2N4O2S2 and a molecular weight of 606.68 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]indene-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]indene-1,2-dione
• PubChem CID: 164759397
• Molecular Formula: C33H20F2N4O2S2
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.10
• IUPAC Name: 5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-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/C33H20F2N4O2S2/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/h3-16H,1-2H3/b36-30-
• InChIKey: SOTXMSZLWBGCMG-BBTNWVSFSA-N
• XLogP: 7.77
• 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	606.68
LogP ≤ 5	7.77
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 5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-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]indene-1,2-dione (CID 164759397) is 5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-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]indene-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]indene-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]indene-1,2-dione?

The InChIKey is SOTXMSZLWBGCMG-BBTNWVSFSA-N. The full InChI is InChI=1S/C33H20F2N4O2S2/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/h3-16H,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]indene-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]indene-1,2-dione has a molecular weight of 606.68 g/mol, XLogP of 7.77, 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]indene-1,2-dione is sourced from PubChem (CID 164759397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).