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

C34H30N2O7S — CID 6188906

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

ethyl 2-[4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6188906) has the molecular formula C34H30N2O7S and a molecular weight of 610.69 g/mol. Its IUPAC name is ethyl 2-[4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6188906
• Molecular Formula: C34H30N2O7S
• Molecular Weight: 610.69 g/mol
• Exact Mass: 610.18
• IUPAC Name: ethyl 2-[4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)C2c2ccc(OCc3ccccc3)c(OC)c2)nc1C
• InChI: InChI=1S/C34H30N2O7S/c1-4-42-33(40)31-21(2)35-34(44-31)36-29(28(30(38)32(36)39)25(37)17-15-22-11-7-5-8-12-22)24-16-18-26(27(19-24)41-3)43-20-23-13-9-6-10-14-23/h5-19,29,38H,4,20H2,1-3H3/b17-15+
• InChIKey: CBVBTWPTEQLOHM-BMRADRMJSA-N
• XLogP: 6.40
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.69
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
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 ethyl 2-[4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6188906) is ethyl 2-[4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-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 ethyl 2-[4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)C2c2ccc(OCc3ccccc3)c(OC)c2)nc1C.

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

The InChIKey is CBVBTWPTEQLOHM-BMRADRMJSA-N. The full InChI is InChI=1S/C34H30N2O7S/c1-4-42-33(40)31-21(2)35-34(44-31)36-29(28(30(38)32(36)39)25(37)17-15-22-11-7-5-8-12-22)24-16-18-26(27(19-24)41-3)43-20-23-13-9-6-10-14-23/h5-19,29,38H,4,20H2,1-3H3/b17-15+.

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

ethyl 2-[4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 610.69 g/mol, XLogP of 6.40, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6188906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).