2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide

C29H25N3O3S — CID 16550154

About 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide

2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide (PubChem CID 16550154) has the molecular formula C29H25N3O3S and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide
• PubChem CID: 16550154
• Molecular Formula: C29H25N3O3S
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.16
• IUPAC Name: 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide
• SMILES: Cc1cc(C)c(-c2csc(NC(=O)c3ccc4c(c3)C(=O)N(c3cc(C)ccc3C)C4=O)n2)c(C)c1
• InChI: InChI=1S/C29H25N3O3S/c1-15-6-7-17(3)24(12-15)32-27(34)21-9-8-20(13-22(21)28(32)35)26(33)31-29-30-23(14-36-29)25-18(4)10-16(2)11-19(25)5/h6-14H,1-5H3,(H,30,31,33)
• InChIKey: YGGXSGKYQVFPBL-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide?

The IUPAC name of 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide (CID 16550154) is 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide.

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

The canonical SMILES for 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide is Cc1cc(C)c(-c2csc(NC(=O)c3ccc4c(c3)C(=O)N(c3cc(C)ccc3C)C4=O)n2)c(C)c1.

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

The InChIKey is YGGXSGKYQVFPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3S/c1-15-6-7-17(3)24(12-15)32-27(34)21-9-8-20(13-22(21)28(32)35)26(33)31-29-30-23(14-36-29)25-18(4)10-16(2)11-19(25)5/h6-14H,1-5H3,(H,30,31,33).

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

2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide has a molecular weight of 495.60 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide is sourced from PubChem (CID 16550154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).