2-[3-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylic acid

C21H22F2N2O4S — CID 10388306

About 2-[3-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylic acid

2-[3-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 10388306) has the molecular formula C21H22F2N2O4S and a molecular weight of 436.48 g/mol. Its IUPAC name is 2-[3-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 10388306
• Molecular Formula: C21H22F2N2O4S
• Molecular Weight: 436.48 g/mol
• Exact Mass: 436.13
• IUPAC Name: 2-[3-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: O=C(O)c1csc(CCCN2C(=O)CC[C@@H]2/C=C/C(O)C(F)(F)c2ccccc2)n1
• InChI: InChI=1S/C21H22F2N2O4S/c22-21(23,14-5-2-1-3-6-14)17(26)10-8-15-9-11-19(27)25(15)12-4-7-18-24-16(13-30-18)20(28)29/h1-3,5-6,8,10,13,15,17,26H,4,7,9,11-12H2,(H,28,29)/b10-8+/t15-,17?/m0/s1
• InChIKey: XFBKGDZZHDDCNT-IYQLMEDXSA-N
• XLogP: 3.47
• TPSA: 90.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.48
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[3-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylic acid (CID 10388306) is 2-[3-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[3-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[3-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CCCN2C(=O)CC[C@@H]2/C=C/C(O)C(F)(F)c2ccccc2)n1.

What is the InChIKey of 2-[3-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is XFBKGDZZHDDCNT-IYQLMEDXSA-N. The full InChI is InChI=1S/C21H22F2N2O4S/c22-21(23,14-5-2-1-3-6-14)17(26)10-8-15-9-11-19(27)25(15)12-4-7-18-24-16(13-30-18)20(28)29/h1-3,5-6,8,10,13,15,17,26H,4,7,9,11-12H2,(H,28,29)/b10-8+/t15-,17?/m0/s1.

What are the key properties of 2-[3-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylic acid?

2-[3-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 436.48 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 10388306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).