4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]benzoic acid

C26H19N3O4S — CID 135351539

IUPAC4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)C(=O)N(C(C(=O)Nc2nccs2)c2ccccc2)C3)cc1
InChIInChI=1S/C26H19N3O4S/c30-23(28-26-27-12-13-34-26)22(17-4-2-1-3-5-17)29-15-20-11-10-19(14-21(20)24(29)31)16-6-8-18(9-7-16)25(32)33/h1-14,22H,15H2,(H,32,33)(H,27,28,30)
InChIKeyXOVXALPTIRCLGF-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.84
Rot. Bonds6

About 4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]benzoic acid

4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]benzoic acid (PubChem CID 135351539) has the molecular formula C26H19N3O4S and a molecular weight of 469.52 g/mol. Its IUPAC name is 4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]benzoic acid
PubChem CID135351539
Molecular FormulaC26H19N3O4S
Molecular Weight469.52 g/mol
Exact Mass469.11
IUPAC Name4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)C(=O)N(C(C(=O)Nc2nccs2)c2ccccc2)C3)cc1
InChIInChI=1S/C26H19N3O4S/c30-23(28-26-27-12-13-34-26)22(17-4-2-1-3-5-17)29-15-20-11-10-19(14-21(20)24(29)31)16-6-8-18(9-7-16)25(32)33/h1-14,22H,15H2,(H,32,33)(H,27,28,30)
InChIKeyXOVXALPTIRCLGF-UHFFFAOYSA-N
XLogP4.84
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 135351561
(2R)-2-[5-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 139417013
2-[5-[3-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 135351538
(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 51607467
4-[3-hydroxy-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-dihydroisoindol-5-yl]benzoic acid
CID 139417012
(2R)-2-[5-[4-(3-morpholin-4-ylpropylsulfinamoyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 166910411
2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 146492981
4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid
CID 139511922
tert-butyl 2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]acetate
CID 138534381
(2R)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 175748502
2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 137353183
2-[3-oxo-5-[4-[4-[2-[2-[2-(3-propan-2-ylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 166950794

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]benzoic acid?
The IUPAC name of 4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]benzoic acid (CID 135351539) is 4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]benzoic acid?
The canonical SMILES for 4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]benzoic acid is O=C(O)c1ccc(-c2ccc3c(c2)C(=O)N(C(C(=O)Nc2nccs2)c2ccccc2)C3)cc1.
What is the InChIKey of 4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]benzoic acid?
The InChIKey is XOVXALPTIRCLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O4S/c30-23(28-26-27-12-13-34-26)22(17-4-2-1-3-5-17)29-15-20-11-10-19(14-21(20)24(29)31)16-6-8-18(9-7-16)25(32)33/h1-14,22H,15H2,(H,32,33)(H,27,28,30).
What are the key properties of 4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]benzoic acid?
4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]benzoic acid has a molecular weight of 469.52 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]benzoic acid is sourced from PubChem (CID 135351539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).