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

C21H22N4O4S — CID 143512592

About 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

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 (PubChem CID 143512592) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 143512592
• Molecular Formula: C21H22N4O4S
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.14
• IUPAC Name: 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
• SMILES: COc1ccc2c(c1)C(=O)N(CC1(C#Cc3csc(C(C)C)n3)N[C@H](O)NC1=O)C2
• InChI: InChI=1S/C21H22N4O4S/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/h4-5,8,10,12,20,24,28H,9,11H2,1-3H3,(H,23,27)/t20-,21?/m1/s1
• InChIKey: UDJWZKQLJWCEGJ-VQCQRNETSA-N
• XLogP: 1.02
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc2c(c1)C(=O)N(CC1(C#Cc3csc(C(C)C)n3)N[C@H](O)NC1=O)C2.

What is the InChIKey of 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?

The InChIKey is UDJWZKQLJWCEGJ-VQCQRNETSA-N. The full InChI is InChI=1S/C21H22N4O4S/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/h4-5,8,10,12,20,24,28H,9,11H2,1-3H3,(H,23,27)/t20-,21?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 426.50 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 143512592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).