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

C28H26N2O8S — CID 6188849

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

methyl 2-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6188849) has the molecular formula C28H26N2O8S and a molecular weight of 550.59 g/mol. Its IUPAC name is methyl 2-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6188849
• Molecular Formula: C28H26N2O8S
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.14
• IUPAC Name: methyl 2-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)C2c2cc(OC)c(OC)c(OC)c2)nc1C
• InChI: InChI=1S/C28H26N2O8S/c1-15-25(27(34)38-5)39-28(29-15)30-22(17-13-19(35-2)24(37-4)20(14-17)36-3)21(23(32)26(30)33)18(31)12-11-16-9-7-6-8-10-16/h6-14,22,32H,1-5H3/b12-11+
• InChIKey: GKHLPPCPOZUIBA-VAWYXSNFSA-N
• XLogP: 4.45
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6188849) is methyl 2-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)C2c2cc(OC)c(OC)c(OC)c2)nc1C.

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

The InChIKey is GKHLPPCPOZUIBA-VAWYXSNFSA-N. The full InChI is InChI=1S/C28H26N2O8S/c1-15-25(27(34)38-5)39-28(29-15)30-22(17-13-19(35-2)24(37-4)20(14-17)36-3)21(23(32)26(30)33)18(31)12-11-16-9-7-6-8-10-16/h6-14,22,32H,1-5H3/b12-11+.

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

methyl 2-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 550.59 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6188849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).