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

C33H20F2N4O2S2 — CID 164759119

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

5,6-difluoro-2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione (PubChem CID 164759119) has the molecular formula C33H20F2N4O2S2 and a molecular weight of 606.68 g/mol. Its IUPAC name is 5,6-difluoro-2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione.

Molecular Properties

• Compound Name: 5,6-difluoro-2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione
• PubChem CID: 164759119
• Molecular Formula: C33H20F2N4O2S2
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.10
• IUPAC Name: 5,6-difluoro-2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N=c4c(=O)c5cc(F)c(F)cc5c4=O)c4nsnc34)s2)cc1
• InChI: InChI=1S/C33H20F2N4O2S2/c1-17-3-7-19(8-4-17)39(20-9-5-18(2)6-10-20)28-14-13-27(42-28)21-11-12-26(30-29(21)37-43-38-30)36-31-32(40)22-15-24(34)25(35)16-23(22)33(31)41/h3-16H,1-2H3
• InChIKey: HDTHHWWDEHRFJU-UHFFFAOYSA-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

Frequently Asked Questions

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

The IUPAC name of 5,6-difluoro-2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione (CID 164759119) is 5,6-difluoro-2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione.

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

The canonical SMILES for 5,6-difluoro-2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N=c4c(=O)c5cc(F)c(F)cc5c4=O)c4nsnc34)s2)cc1.

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

The InChIKey is HDTHHWWDEHRFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20F2N4O2S2/c1-17-3-7-19(8-4-17)39(20-9-5-18(2)6-10-20)28-14-13-27(42-28)21-11-12-26(30-29(21)37-43-38-30)36-31-32(40)22-15-24(34)25(35)16-23(22)33(31)41/h3-16H,1-2H3.

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

5,6-difluoro-2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-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 5,6-difluoro-2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione is sourced from PubChem (CID 164759119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).