5-[3-[(4R)-4-[(E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylic acid

C22H23F2NO4S2 — CID 11282758

About 5-[3-[(4R)-4-[(E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylic acid

5-[3-[(4R)-4-[(E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 11282758) has the molecular formula C22H23F2NO4S2 and a molecular weight of 467.56 g/mol. Its IUPAC name is 5-[3-[(4R)-4-[(E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[(4R)-4-[(E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylic acid
• PubChem CID: 11282758
• Molecular Formula: C22H23F2NO4S2
• Molecular Weight: 467.56 g/mol
• Exact Mass: 467.10
• IUPAC Name: 5-[3-[(4R)-4-[(E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylic acid
• SMILES: O=C(O)c1ccc(CCCN2C(=O)SCC[C@@H]2/C=C/[C@H](O)C(F)(F)c2ccccc2)s1
• InChI: InChI=1S/C22H23F2NO4S2/c23-22(24,15-5-2-1-3-6-15)19(26)11-8-16-12-14-30-21(29)25(16)13-4-7-17-9-10-18(31-17)20(27)28/h1-3,5-6,8-11,16,19,26H,4,7,12-14H2,(H,27,28)/b11-8+/t16-,19-/m0/s1
• InChIKey: KEKOPUZKMZEDTF-WGYRVSROSA-N
• XLogP: 5.02
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.56
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[3-[(4R)-4-[(E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylic acid (CID 11282758) is 5-[3-[(4R)-4-[(E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 5-[3-[(4R)-4-[(E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCCN2C(=O)SCC[C@@H]2/C=C/[C@H](O)C(F)(F)c2ccccc2)s1.

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

The InChIKey is KEKOPUZKMZEDTF-WGYRVSROSA-N. The full InChI is InChI=1S/C22H23F2NO4S2/c23-22(24,15-5-2-1-3-6-15)19(26)11-8-16-12-14-30-21(29)25(16)13-4-7-17-9-10-18(31-17)20(27)28/h1-3,5-6,8-11,16,19,26H,4,7,12-14H2,(H,27,28)/b11-8+/t16-,19-/m0/s1.

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

5-[3-[(4R)-4-[(E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 467.56 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(4R)-4-[(E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 11282758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).