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

C34H21F2N5O2S — CID 164759324

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

5,7-difluoro-3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,2-dione (PubChem CID 164759324) has the molecular formula C34H21F2N5O2S and a molecular weight of 601.64 g/mol. Its IUPAC name is 5,7-difluoro-3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,2-dione.

Molecular Properties

• Compound Name: 5,7-difluoro-3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,2-dione
• PubChem CID: 164759324
• Molecular Formula: C34H21F2N5O2S
• Molecular Weight: 601.64 g/mol
• Exact Mass: 601.14
• IUPAC Name: 5,7-difluoro-3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,2-dione
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(/N=c4\c(=O)c(=O)c5c(F)cc(F)cc45)c4nsnc34)cc2)cc1
• InChI: InChI=1S/C34H21F2N5O2S/c1-18-3-9-22(10-4-18)41(23-11-5-19(2)6-12-23)24-13-7-20(8-14-24)26-17-37-34(31-29(26)39-44-40-31)38-30-25-15-21(35)16-27(36)28(25)32(42)33(30)43/h3-17H,1-2H3/b38-30-
• InChIKey: WKHVVYMRSXBPHO-ZREQDNEKSA-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

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

The IUPAC name of 5,7-difluoro-3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,2-dione (CID 164759324) is 5,7-difluoro-3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,2-dione.

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

The canonical SMILES for 5,7-difluoro-3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,2-dione is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(/N=c4\c(=O)c(=O)c5c(F)cc(F)cc45)c4nsnc34)cc2)cc1.

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

The InChIKey is WKHVVYMRSXBPHO-ZREQDNEKSA-N. The full InChI is InChI=1S/C34H21F2N5O2S/c1-18-3-9-22(10-4-18)41(23-11-5-19(2)6-12-23)24-13-7-20(8-14-24)26-17-37-34(31-29(26)39-44-40-31)38-30-25-15-21(35)16-27(36)28(25)32(42)33(30)43/h3-17H,1-2H3/b38-30-.

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

5,7-difluoro-3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,2-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 5,7-difluoro-3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,2-dione is sourced from PubChem (CID 164759324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).