2-[3-[1-[4-(1-hydroxy-2-phenylethyl)phenyl]-3,5-dioxopyrrolidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid

C25H24N2O5S — CID 25261619

IUPAC2-[3-[1-[4-(1-hydroxy-2-phenylethyl)phenyl]-3,5-dioxopyrrolidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(CCCC2C(=O)CC(=O)N2c2ccc(C(O)Cc3ccccc3)cc2)s1
InChIInChI=1S/C25H24N2O5S/c28-20(13-16-5-2-1-3-6-16)17-9-11-18(12-10-17)27-19(21(29)14-24(27)30)7-4-8-23-26-15-22(33-23)25(31)32/h1-3,5-6,9-12,15,19-20,28H,4,7-8,13-14H2,(H,31,32)
InChIKeyYKKOXFZFSOZREI-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.81
Rot. Bonds9

About 2-[3-[1-[4-(1-hydroxy-2-phenylethyl)phenyl]-3,5-dioxopyrrolidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid

2-[3-[1-[4-(1-hydroxy-2-phenylethyl)phenyl]-3,5-dioxopyrrolidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 25261619) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[3-[1-[4-(1-hydroxy-2-phenylethyl)phenyl]-3,5-dioxopyrrolidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[1-[4-(1-hydroxy-2-phenylethyl)phenyl]-3,5-dioxopyrrolidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid
PubChem CID25261619
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name2-[3-[1-[4-(1-hydroxy-2-phenylethyl)phenyl]-3,5-dioxopyrrolidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(CCCC2C(=O)CC(=O)N2c2ccc(C(O)Cc3ccccc3)cc2)s1
InChIInChI=1S/C25H24N2O5S/c28-20(13-16-5-2-1-3-6-16)17-9-11-18(12-10-17)27-19(21(29)14-24(27)30)7-4-8-23-26-15-22(33-23)25(31)32/h1-3,5-6,9-12,15,19-20,28H,4,7-8,13-14H2,(H,31,32)
InChIKeyYKKOXFZFSOZREI-UHFFFAOYSA-N
XLogP3.81
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[3-[1-[4-(1-hydroxypropyl)phenyl]-6-oxopiperidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid
CID 24767937
5-[3-[(2S)-1-[4-(1,1-difluorohexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;2-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid;5-[3-[(2S)-1-[3-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2S)-1-[4-(1-hydroxyhexyl)-3-(trifluoromethyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid
CID 160923762
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone
CID 111462920
5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
CID 16725337
(2-ethyl-1,3-thiazol-5-yl)-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methanone
CID 95346732
5-[3-[3-[4-(1-hydroxyhexyl)phenyl]-2,5-dioxoimidazolidin-4-yl]propyl]thiophene-2-carboxylic acid;methane
CID 159072984
(2-ethyl-1,3-thiazol-5-yl)-[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 95143740
5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-thiazole-2-carboxylic acid
CID 67318788
methyl 2-(2-phenylethyl)-1,3-thiazole-5-carboxylate
CID 80572742
(2S)-1-(2-benzyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 125148041
2-[3-[(1R,2R)-3-chloro-2-[2-(2,5-dimethylphenyl)ethyl]-5-hydroxycyclopentyl]propyl]-1,3-thiazole-5-carboxylic acid
CID 59650995
2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 18969291

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[4-(1-hydroxy-2-phenylethyl)phenyl]-3,5-dioxopyrrolidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-[1-[4-(1-hydroxy-2-phenylethyl)phenyl]-3,5-dioxopyrrolidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid (CID 25261619) is 2-[3-[1-[4-(1-hydroxy-2-phenylethyl)phenyl]-3,5-dioxopyrrolidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[1-[4-(1-hydroxy-2-phenylethyl)phenyl]-3,5-dioxopyrrolidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-[1-[4-(1-hydroxy-2-phenylethyl)phenyl]-3,5-dioxopyrrolidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(CCCC2C(=O)CC(=O)N2c2ccc(C(O)Cc3ccccc3)cc2)s1.
What is the InChIKey of 2-[3-[1-[4-(1-hydroxy-2-phenylethyl)phenyl]-3,5-dioxopyrrolidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is YKKOXFZFSOZREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c28-20(13-16-5-2-1-3-6-16)17-9-11-18(12-10-17)27-19(21(29)14-24(27)30)7-4-8-23-26-15-22(33-23)25(31)32/h1-3,5-6,9-12,15,19-20,28H,4,7-8,13-14H2,(H,31,32).
What are the key properties of 2-[3-[1-[4-(1-hydroxy-2-phenylethyl)phenyl]-3,5-dioxopyrrolidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid?
2-[3-[1-[4-(1-hydroxy-2-phenylethyl)phenyl]-3,5-dioxopyrrolidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 464.54 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[4-(1-hydroxy-2-phenylethyl)phenyl]-3,5-dioxopyrrolidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 25261619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).