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

C35H22F3N5O2S — CID 164759412

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

3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione (PubChem CID 164759412) has the molecular formula C35H22F3N5O2S and a molecular weight of 633.66 g/mol. Its IUPAC name is 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione
• PubChem CID: 164759412
• Molecular Formula: C35H22F3N5O2S
• Molecular Weight: 633.66 g/mol
• Exact Mass: 633.14
• IUPAC Name: 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(/N=c4\c(=O)c(=O)c5cc(C(F)(F)F)ccc45)c4nsnc34)cc2)cc1
• InChI: InChI=1S/C35H22F3N5O2S/c1-19-3-10-23(11-4-19)43(24-12-5-20(2)6-13-24)25-14-7-21(8-15-25)28-18-39-34(31-29(28)41-46-42-31)40-30-26-16-9-22(35(36,37)38)17-27(26)32(44)33(30)45/h3-18H,1-2H3/b40-30-
• InChIKey: HNHSGAUGNCPBKT-DFGGBBJBSA-N
• XLogP: 7.84
• TPSA: 88.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.66
LogP ≤ 5	7.84
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 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione?

The IUPAC name of 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione (CID 164759412) is 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione.

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

The canonical SMILES for 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(/N=c4\c(=O)c(=O)c5cc(C(F)(F)F)ccc45)c4nsnc34)cc2)cc1.

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

The InChIKey is HNHSGAUGNCPBKT-DFGGBBJBSA-N. The full InChI is InChI=1S/C35H22F3N5O2S/c1-19-3-10-23(11-4-19)43(24-12-5-20(2)6-13-24)25-14-7-21(8-15-25)28-18-39-34(31-29(28)41-46-42-31)40-30-26-16-9-22(35(36,37)38)17-27(26)32(44)33(30)45/h3-18H,1-2H3/b40-30-.

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

3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione has a molecular weight of 633.66 g/mol, XLogP of 7.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)indene-1,2-dione is sourced from PubChem (CID 164759412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).