2-[(4-methoxyphenyl)methyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide

C27H21N3O4S — CID 108751315

About 2-[(4-methoxyphenyl)methyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide

2-[(4-methoxyphenyl)methyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 108751315) has the molecular formula C27H21N3O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenyl)methyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide
• PubChem CID: 108751315
• Molecular Formula: C27H21N3O4S
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.13
• IUPAC Name: 2-[(4-methoxyphenyl)methyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide
• SMILES: COc1ccc(CN2C(=O)c3ccc(C(=O)Nc4ccc(-c5csc(C)n5)cc4)cc3C2=O)cc1
• InChI: InChI=1S/C27H21N3O4S/c1-16-28-24(15-35-16)18-5-8-20(9-6-18)29-25(31)19-7-12-22-23(13-19)27(33)30(26(22)32)14-17-3-10-21(34-2)11-4-17/h3-13,15H,14H2,1-2H3,(H,29,31)
• InChIKey: OLRMKGZHTKGZFI-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide?

The IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide (CID 108751315) is 2-[(4-methoxyphenyl)methyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide.

What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide?

The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide is COc1ccc(CN2C(=O)c3ccc(C(=O)Nc4ccc(-c5csc(C)n5)cc4)cc3C2=O)cc1.

What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide?

The InChIKey is OLRMKGZHTKGZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4S/c1-16-28-24(15-35-16)18-5-8-20(9-6-18)29-25(31)19-7-12-22-23(13-19)27(33)30(26(22)32)14-17-3-10-21(34-2)11-4-17/h3-13,15H,14H2,1-2H3,(H,29,31).

What are the key properties of 2-[(4-methoxyphenyl)methyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide?

2-[(4-methoxyphenyl)methyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 483.55 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenyl)methyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 108751315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).