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

C34H21F2N5O2S — CID 164759178

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

5,6-difluoro-2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione (PubChem CID 164759178) has the molecular formula C34H21F2N5O2S and a molecular weight of 601.64 g/mol. Its IUPAC name is 5,6-difluoro-2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione.

Molecular Properties

• Compound Name: 5,6-difluoro-2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione
• PubChem CID: 164759178
• Molecular Formula: C34H21F2N5O2S
• Molecular Weight: 601.64 g/mol
• Exact Mass: 601.14
• IUPAC Name: 5,6-difluoro-2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(N=c4c(=O)c5cc(F)c(F)cc5c4=O)c4nsnc34)cc2)cc1
• InChI: InChI=1S/C34H21F2N5O2S/c1-18-3-9-21(10-4-18)41(22-11-5-19(2)6-12-22)23-13-7-20(8-14-23)26-17-37-34(30-29(26)39-44-40-30)38-31-32(42)24-15-27(35)28(36)16-25(24)33(31)43/h3-17H,1-2H3
• InChIKey: WMQSTJZHIXRRDV-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 88.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.64
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5,6-difluoro-2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione (CID 164759178) is 5,6-difluoro-2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-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]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione?

The canonical SMILES for 5,6-difluoro-2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(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]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione?

The InChIKey is WMQSTJZHIXRRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21F2N5O2S/c1-18-3-9-21(10-4-18)41(22-11-5-19(2)6-12-22)23-13-7-20(8-14-23)26-17-37-34(30-29(26)39-44-40-30)38-31-32(42)24-15-27(35)28(36)16-25(24)33(31)43/h3-17H,1-2H3.

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

5,6-difluoro-2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione has a molecular weight of 601.64 g/mol, XLogP of 7.10, 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-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione is sourced from PubChem (CID 164759178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).