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

C29H25N3O4S — CID 67308322

IUPAC3-methyl-2-[3-oxo-5-[4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
SMILESCC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ccc(-c5nccs5)cc4)cc3)cc2C1=O
InChIInChI=1S/C29H25N3O4S/c1-17(2)25(29(35)36)32-16-22-8-7-21(15-24(22)28(32)34)18-9-11-23(12-10-18)31-26(33)19-3-5-20(6-4-19)27-30-13-14-37-27/h3-15,17,25H,16H2,1-2H3,(H,31,33)(H,35,36)
InChIKeyYBRXZDMYXOLNAL-UHFFFAOYSA-N
MW511.60 g/mol
LogP5.79
Rot. Bonds7

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

3-methyl-2-[3-oxo-5-[4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid (PubChem CID 67308322) 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-(1,3-thiazol-2-yl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-oxo-5-[4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
PubChem CID67308322
Molecular FormulaC29H25N3O4S
Molecular Weight511.60 g/mol
Exact Mass511.16
IUPAC Name3-methyl-2-[3-oxo-5-[4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
SMILESCC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ccc(-c5nccs5)cc4)cc3)cc2C1=O
InChIInChI=1S/C29H25N3O4S/c1-17(2)25(29(35)36)32-16-22-8-7-21(15-24(22)28(32)34)18-9-11-23(12-10-18)31-26(33)19-3-5-20(6-4-19)27-30-13-14-37-27/h3-15,17,25H,16H2,1-2H3,(H,31,33)(H,35,36)
InChIKeyYBRXZDMYXOLNAL-UHFFFAOYSA-N
XLogP5.79
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-oxo-5-[4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid?
The IUPAC name of 3-methyl-2-[3-oxo-5-[4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid (CID 67308322) is 3-methyl-2-[3-oxo-5-[4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[3-oxo-5-[4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid?
The canonical SMILES for 3-methyl-2-[3-oxo-5-[4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid is CC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ccc(-c5nccs5)cc4)cc3)cc2C1=O.
What is the InChIKey of 3-methyl-2-[3-oxo-5-[4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid?
The InChIKey is YBRXZDMYXOLNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4S/c1-17(2)25(29(35)36)32-16-22-8-7-21(15-24(22)28(32)34)18-9-11-23(12-10-18)31-26(33)19-3-5-20(6-4-19)27-30-13-14-37-27/h3-15,17,25H,16H2,1-2H3,(H,31,33)(H,35,36).
What are the key properties of 3-methyl-2-[3-oxo-5-[4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid?
3-methyl-2-[3-oxo-5-[4-[[4-(1,3-thiazol-2-yl)benzoyl]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-(1,3-thiazol-2-yl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid is sourced from PubChem (CID 67308322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).