prop-2-enyl 2-[4-hydroxy-5-oxo-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C33H26N2O6S — CID 6188943

About prop-2-enyl 2-[4-hydroxy-5-oxo-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[4-hydroxy-5-oxo-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6188943) has the molecular formula C33H26N2O6S and a molecular weight of 578.65 g/mol. Its IUPAC name is prop-2-enyl 2-[4-hydroxy-5-oxo-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[4-hydroxy-5-oxo-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6188943
• Molecular Formula: C33H26N2O6S
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.15
• IUPAC Name: prop-2-enyl 2-[4-hydroxy-5-oxo-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)C2c2cccc(Oc3ccccc3)c2)nc1C
• InChI: InChI=1S/C33H26N2O6S/c1-3-19-40-32(39)30-21(2)34-33(42-30)35-28(23-13-10-16-25(20-23)41-24-14-8-5-9-15-24)27(29(37)31(35)38)26(36)18-17-22-11-6-4-7-12-22/h3-18,20,28,37H,1,19H2,2H3/b18-17+
• InChIKey: KRWVTHZBBXCEHG-ISLYRVAYSA-N
• XLogP: 6.77
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 prop-2-enyl 2-[4-hydroxy-5-oxo-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[4-hydroxy-5-oxo-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6188943) is prop-2-enyl 2-[4-hydroxy-5-oxo-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for prop-2-enyl 2-[4-hydroxy-5-oxo-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for prop-2-enyl 2-[4-hydroxy-5-oxo-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)C2c2cccc(Oc3ccccc3)c2)nc1C.

What is the InChIKey of prop-2-enyl 2-[4-hydroxy-5-oxo-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is KRWVTHZBBXCEHG-ISLYRVAYSA-N. The full InChI is InChI=1S/C33H26N2O6S/c1-3-19-40-32(39)30-21(2)34-33(42-30)35-28(23-13-10-16-25(20-23)41-24-14-8-5-9-15-24)27(29(37)31(35)38)26(36)18-17-22-11-6-4-7-12-22/h3-18,20,28,37H,1,19H2,2H3/b18-17+.

What are the key properties of prop-2-enyl 2-[4-hydroxy-5-oxo-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

prop-2-enyl 2-[4-hydroxy-5-oxo-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 578.65 g/mol, XLogP of 6.77, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[4-hydroxy-5-oxo-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6188943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).