5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione

C21H20N4O4S — CID 76573529

IUPAC5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(CC1(C#Cc3csc(C(C)C)n3)NC(=O)NC1=O)C2
InChIInChI=1S/C21H20N4O4S/c1-12(2)17-22-14(10-30-17)6-7-21(19(27)23-20(28)24-21)11-25-9-13-4-5-15(29-3)8-16(13)18(25)26/h4-5,8,10,12H,9,11H2,1-3H3,(H2,23,24,27,28)
InChIKeyQLFAOAZCDBUZMI-UHFFFAOYSA-N
MW424.48 g/mol
LogP1.86
Rot. Bonds4

About 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione

5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione (PubChem CID 76573529) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione
PubChem CID76573529
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(CC1(C#Cc3csc(C(C)C)n3)NC(=O)NC1=O)C2
InChIInChI=1S/C21H20N4O4S/c1-12(2)17-22-14(10-30-17)6-7-21(19(27)23-20(28)24-21)11-25-9-13-4-5-15(29-3)8-16(13)18(25)26/h4-5,8,10,12H,9,11H2,1-3H3,(H2,23,24,27,28)
InChIKeyQLFAOAZCDBUZMI-UHFFFAOYSA-N
XLogP1.86
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-hydroxy-5-oxo-4-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one
CID 143512592
(5R)-5-[2-(1H-indol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 52942531
(5R)-5-[2-(2,3-dimethylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 70860372
5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxoimidazolidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione
CID 76671030
5-[2-(3-amino-1H-indazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 76670964
2-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide
CID 70314094
1-[4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]cyclopropane-1-carboxamide
CID 76671196
5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylpyridine-2-carboxamide
CID 76573663
(5R)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-[(methylsulfanylamino)methyl]imidazolidine-2,4-dione
CID 88570061
5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
CID 77399585
5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid
CID 91364223
(5R)-5-[2-[4-[C-(azetidin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 123381311

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione?
The IUPAC name of 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione (CID 76573529) is 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(CC1(C#Cc3csc(C(C)C)n3)NC(=O)NC1=O)C2.
What is the InChIKey of 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione?
The InChIKey is QLFAOAZCDBUZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-12(2)17-22-14(10-30-17)6-7-21(19(27)23-20(28)24-21)11-25-9-13-4-5-15(29-3)8-16(13)18(25)26/h4-5,8,10,12H,9,11H2,1-3H3,(H2,23,24,27,28).
What are the key properties of 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione?
5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 424.48 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 76573529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).