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

C26H22N2O7S — CID 6188846

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

methyl 2-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6188846) has the molecular formula C26H22N2O7S and a molecular weight of 506.54 g/mol. Its IUPAC name is methyl 2-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6188846
• Molecular Formula: C26H22N2O7S
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.11
• IUPAC Name: methyl 2-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-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)C2c2ccc(O)c(OC)c2)nc1C
• InChI: InChI=1S/C26H22N2O7S/c1-14-23(25(33)35-3)36-26(27-14)28-21(16-10-12-17(29)19(13-16)34-2)20(22(31)24(28)32)18(30)11-9-15-7-5-4-6-8-15/h4-13,21,29,31H,1-3H3/b11-9+
• InChIKey: LPXVIMZKFYBTCW-PKNBQFBNSA-N
• XLogP: 4.13
• TPSA: 126.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of methyl 2-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6188846) is methyl 2-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-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)C2c2ccc(O)c(OC)c2)nc1C.

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

The InChIKey is LPXVIMZKFYBTCW-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H22N2O7S/c1-14-23(25(33)35-3)36-26(27-14)28-21(16-10-12-17(29)19(13-16)34-2)20(22(31)24(28)32)18(30)11-9-15-7-5-4-6-8-15/h4-13,21,29,31H,1-3H3/b11-9+.

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

methyl 2-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 506.54 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6188846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).