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

C27H24N2O5S — CID 6189022

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

2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 6189022) has the molecular formula C27H24N2O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
• PubChem CID: 6189022
• Molecular Formula: C27H24N2O5S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.14
• IUPAC Name: 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
• SMILES: C=CCOc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nccs2)cc1OCC
• InChI: InChI=1S/C27H24N2O5S/c1-3-15-34-21-13-11-19(17-22(21)33-4-2)24-23(20(30)12-10-18-8-6-5-7-9-18)25(31)26(32)29(24)27-28-14-16-35-27/h3,5-14,16-17,24,31H,1,4,15H2,2H3/b12-10+
• InChIKey: SDTAUWWMTWSDAP-ZRDIBKRKSA-N
• XLogP: 5.29
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (CID 6189022) is 2-(3-ethoxy-4-prop-2-enoxyphenyl)-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-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?

The canonical SMILES for 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is C=CCOc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nccs2)cc1OCC.

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

The InChIKey is SDTAUWWMTWSDAP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C27H24N2O5S/c1-3-15-34-21-13-11-19(17-22(21)33-4-2)24-23(20(30)12-10-18-8-6-5-7-9-18)25(31)26(32)29(24)27-28-14-16-35-27/h3,5-14,16-17,24,31H,1,4,15H2,2H3/b12-10+.

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

2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 488.57 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 6189022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).