5,6-difluoro-2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione

C37H20F2N6O2S3 — CID 164758947

About 5,6-difluoro-2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione

5,6-difluoro-2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione (PubChem CID 164758947) has the molecular formula C37H20F2N6O2S3 and a molecular weight of 714.80 g/mol. Its IUPAC name is 5,6-difluoro-2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione.

Molecular Properties

• Compound Name: 5,6-difluoro-2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione
• PubChem CID: 164758947
• Molecular Formula: C37H20F2N6O2S3
• Molecular Weight: 714.80 g/mol
• Exact Mass: 714.08
• IUPAC Name: 5,6-difluoro-2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(N=c5c(=O)c6cc(F)c(F)cc6c5=O)c5nsnc54)c4nsnc34)s2)cc1
• InChI: InChI=1S/C37H20F2N6O2S3/c1-17-3-7-19(8-4-17)45(20-9-5-18(2)6-10-20)30-12-11-29(48-30)25-13-21-22(31-33(25)43-49-41-31)16-28(34-32(21)42-50-44-34)40-35-36(46)23-14-26(38)27(39)15-24(23)37(35)47/h3-16H,1-2H3
• InChIKey: UZEOGSRIAQBCSS-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 101.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.80
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione?

The IUPAC name of 5,6-difluoro-2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione (CID 164758947) is 5,6-difluoro-2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione.

What is the SMILES notation for 5,6-difluoro-2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione?

The canonical SMILES for 5,6-difluoro-2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(N=c5c(=O)c6cc(F)c(F)cc6c5=O)c5nsnc54)c4nsnc34)s2)cc1.

What is the InChIKey of 5,6-difluoro-2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione?

The InChIKey is UZEOGSRIAQBCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20F2N6O2S3/c1-17-3-7-19(8-4-17)45(20-9-5-18(2)6-10-20)30-12-11-29(48-30)25-13-21-22(31-33(25)43-49-41-31)16-28(34-32(21)42-50-44-34)40-35-36(46)23-14-26(38)27(39)15-24(23)37(35)47/h3-16H,1-2H3.

What are the key properties of 5,6-difluoro-2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione?

5,6-difluoro-2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione has a molecular weight of 714.80 g/mol, XLogP of 8.92, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-difluoro-2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]indene-1,3-dione is sourced from PubChem (CID 164758947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).