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

C32H34N2O7S — CID 4696160

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

ethyl 2-[4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4696160) has the molecular formula C32H34N2O7S and a molecular weight of 590.70 g/mol. Its IUPAC name is ethyl 2-[4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-oxo-3-(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-(3-methylbutoxy)phenyl]-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4696160
• Molecular Formula: C32H34N2O7S
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.21
• IUPAC Name: ethyl 2-[4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-oxo-3-(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=Cc3ccccc3)C2c2ccc(OCCC(C)C)c(OC)c2)nc1C
• InChI: InChI=1S/C32H34N2O7S/c1-6-40-31(38)29-20(4)33-32(42-29)34-27(22-13-15-24(25(18-22)39-5)41-17-16-19(2)3)26(28(36)30(34)37)23(35)14-12-21-10-8-7-9-11-21/h7-15,18-19,27,36H,6,16-17H2,1-5H3
• InChIKey: FGEFFHWACMCMQF-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	6.24
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-(3-methylbutoxy)phenyl]-5-oxo-3-(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-(3-methylbutoxy)phenyl]-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4696160) is ethyl 2-[4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-oxo-3-(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-(3-methylbutoxy)phenyl]-5-oxo-3-(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-(3-methylbutoxy)phenyl]-5-oxo-3-(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=Cc3ccccc3)C2c2ccc(OCCC(C)C)c(OC)c2)nc1C.

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

The InChIKey is FGEFFHWACMCMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O7S/c1-6-40-31(38)29-20(4)33-32(42-29)34-27(22-13-15-24(25(18-22)39-5)41-17-16-19(2)3)26(28(36)30(34)37)23(35)14-12-21-10-8-7-9-11-21/h7-15,18-19,27,36H,6,16-17H2,1-5H3.

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

ethyl 2-[4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 590.70 g/mol, XLogP of 6.24, 12 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-(3-methylbutoxy)phenyl]-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4696160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).