2-(2,5-dimethylphenyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide

C27H19N5O3S — CID 108751801

About 2-(2,5-dimethylphenyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide

2-(2,5-dimethylphenyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide (PubChem CID 108751801) has the molecular formula C27H19N5O3S and a molecular weight of 493.55 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(2,5-dimethylphenyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide
• PubChem CID: 108751801
• Molecular Formula: C27H19N5O3S
• Molecular Weight: 493.55 g/mol
• Exact Mass: 493.12
• IUPAC Name: 2-(2,5-dimethylphenyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide
• SMILES: Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)Nc4nc5scc(-c6ccccc6)n5n4)cc3C2=O)c1
• InChI: InChI=1S/C27H19N5O3S/c1-15-8-9-16(2)21(12-15)31-24(34)19-11-10-18(13-20(19)25(31)35)23(33)28-26-29-27-32(30-26)22(14-36-27)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,28,30,33)
• InChIKey: FJAMQOWTDLMEGC-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 96.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.55
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide?

The IUPAC name of 2-(2,5-dimethylphenyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide (CID 108751801) is 2-(2,5-dimethylphenyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide.

What is the SMILES notation for 2-(2,5-dimethylphenyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide?

The canonical SMILES for 2-(2,5-dimethylphenyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)Nc4nc5scc(-c6ccccc6)n5n4)cc3C2=O)c1.

What is the InChIKey of 2-(2,5-dimethylphenyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide?

The InChIKey is FJAMQOWTDLMEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O3S/c1-15-8-9-16(2)21(12-15)31-24(34)19-11-10-18(13-20(19)25(31)35)23(33)28-26-29-27-32(30-26)22(14-36-27)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,28,30,33).

What are the key properties of 2-(2,5-dimethylphenyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide?

2-(2,5-dimethylphenyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide has a molecular weight of 493.55 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dimethylphenyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide is sourced from PubChem (CID 108751801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).