2-(4-hexoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one

C28H28N2O4S — CID 6189027

About 2-(4-hexoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one

2-(4-hexoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 6189027) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-(4-hexoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(4-hexoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
• PubChem CID: 6189027
• Molecular Formula: C28H28N2O4S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.18
• IUPAC Name: 2-(4-hexoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
• SMILES: CCCCCCOc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nccs2)cc1
• InChI: InChI=1S/C28H28N2O4S/c1-2-3-4-8-18-34-22-14-12-21(13-15-22)25-24(23(31)16-11-20-9-6-5-7-10-20)26(32)27(33)30(25)28-29-17-19-35-28/h5-7,9-17,19,25,32H,2-4,8,18H2,1H3/b16-11+
• InChIKey: OJSDNGHUGHCSDY-LFIBNONCSA-N
• XLogP: 6.28
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?

The IUPAC name of 2-(4-hexoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (CID 6189027) is 2-(4-hexoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.

What is the SMILES notation for 2-(4-hexoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?

The canonical SMILES for 2-(4-hexoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is CCCCCCOc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nccs2)cc1.

What is the InChIKey of 2-(4-hexoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?

The InChIKey is OJSDNGHUGHCSDY-LFIBNONCSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-2-3-4-8-18-34-22-14-12-21(13-15-22)25-24(23(31)16-11-20-9-6-5-7-10-20)26(32)27(33)30(25)28-29-17-19-35-28/h5-7,9-17,19,25,32H,2-4,8,18H2,1H3/b16-11+.

What are the key properties of 2-(4-hexoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?

2-(4-hexoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 488.61 g/mol, XLogP of 6.28, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-hexoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 6189027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).