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

C35H22F2N4O2S — CID 164759062

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

5,6-difluoro-2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione (PubChem CID 164759062) has the molecular formula C35H22F2N4O2S and a molecular weight of 600.65 g/mol. Its IUPAC name is 5,6-difluoro-2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione.

Molecular Properties

• Compound Name: 5,6-difluoro-2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione
• PubChem CID: 164759062
• Molecular Formula: C35H22F2N4O2S
• Molecular Weight: 600.65 g/mol
• Exact Mass: 600.14
• IUPAC Name: 5,6-difluoro-2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-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)cc2)cc1
• InChI: InChI=1S/C35H22F2N4O2S/c1-19-3-9-22(10-4-19)41(23-11-5-20(2)6-12-23)24-13-7-21(8-14-24)25-15-16-30(32-31(25)39-44-40-32)38-33-34(42)26-17-28(36)29(37)18-27(26)35(33)43/h3-18H,1-2H3
• InChIKey: PGWOHFYLUKWSCL-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 75.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.65
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5,6-difluoro-2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione (CID 164759062) is 5,6-difluoro-2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione.

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

The canonical SMILES for 5,6-difluoro-2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-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)cc2)cc1.

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

The InChIKey is PGWOHFYLUKWSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22F2N4O2S/c1-19-3-9-22(10-4-19)41(23-11-5-20(2)6-12-23)24-13-7-21(8-14-24)25-15-16-30(32-31(25)39-44-40-32)38-33-34(42)26-17-28(36)29(37)18-27(26)35(33)43/h3-18H,1-2H3.

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

5,6-difluoro-2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione has a molecular weight of 600.65 g/mol, XLogP of 7.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-difluoro-2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,3-dione is sourced from PubChem (CID 164759062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).