ethyl 2-[4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C31H30N2O7S — CID 3382414

About ethyl 2-[4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3382414) has the molecular formula C31H30N2O7S and a molecular weight of 574.66 g/mol. Its IUPAC name is ethyl 2-[4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 3382414
• Molecular Formula: C31H30N2O7S
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.18
• IUPAC Name: ethyl 2-[4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOc1ccc(C2C(=C(O)c3ccc(OCC=C)c(C)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1
• InChI: InChI=1S/C31H30N2O7S/c1-6-15-39-22-12-9-20(10-13-22)25-24(26(34)21-11-14-23(18(4)17-21)40-16-7-2)27(35)29(36)33(25)31-32-19(5)28(41-31)30(37)38-8-3/h6-7,9-14,17,25,34H,1-2,8,15-16H2,3-5H3
• InChIKey: DZVUMMYWWOKDMK-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3382414) is ethyl 2-[4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOc1ccc(C2C(=C(O)c3ccc(OCC=C)c(C)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1.

What is the InChIKey of ethyl 2-[4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is DZVUMMYWWOKDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O7S/c1-6-15-39-22-12-9-20(10-13-22)25-24(26(34)21-11-14-23(18(4)17-21)40-16-7-2)27(35)29(36)33(25)31-32-19(5)28(41-31)30(37)38-8-3/h6-7,9-14,17,25,34H,1-2,8,15-16H2,3-5H3.

What are the key properties of ethyl 2-[4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 574.66 g/mol, XLogP of 5.69, 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-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3382414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).