3-methyl-2-[3-oxo-5-[4-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid

C29H25N3O4S — CID 67306447

About 3-methyl-2-[3-oxo-5-[4-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid

3-methyl-2-[3-oxo-5-[4-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid (PubChem CID 67306447) has the molecular formula C29H25N3O4S and a molecular weight of 511.60 g/mol. Its IUPAC name is 3-methyl-2-[3-oxo-5-[4-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-methyl-2-[3-oxo-5-[4-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid
• PubChem CID: 67306447
• Molecular Formula: C29H25N3O4S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.16
• IUPAC Name: 3-methyl-2-[3-oxo-5-[4-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid
• SMILES: CC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4nc(-c5ccccc5)cs4)cc3)cc2C1=O
• InChI: InChI=1S/C29H25N3O4S/c1-17(2)25(29(35)36)32-15-21-9-8-20(14-23(21)28(32)34)18-10-12-22(13-11-18)30-26(33)27-31-24(16-37-27)19-6-4-3-5-7-19/h3-14,16-17,25H,15H2,1-2H3,(H,30,33)(H,35,36)
• InChIKey: LYFOGSAQOVNXGS-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-oxo-5-[4-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid?

The IUPAC name of 3-methyl-2-[3-oxo-5-[4-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid (CID 67306447) is 3-methyl-2-[3-oxo-5-[4-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid.

What is the SMILES notation for 3-methyl-2-[3-oxo-5-[4-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid?

The canonical SMILES for 3-methyl-2-[3-oxo-5-[4-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid is CC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4nc(-c5ccccc5)cs4)cc3)cc2C1=O.

What is the InChIKey of 3-methyl-2-[3-oxo-5-[4-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid?

The InChIKey is LYFOGSAQOVNXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4S/c1-17(2)25(29(35)36)32-15-21-9-8-20(14-23(21)28(32)34)18-10-12-22(13-11-18)30-26(33)27-31-24(16-37-27)19-6-4-3-5-7-19/h3-14,16-17,25H,15H2,1-2H3,(H,30,33)(H,35,36).

What are the key properties of 3-methyl-2-[3-oxo-5-[4-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid?

3-methyl-2-[3-oxo-5-[4-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid has a molecular weight of 511.60 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[3-oxo-5-[4-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid is sourced from PubChem (CID 67306447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).