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

C32H26N2O7S — CID 3271104

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

prop-2-enyl 2-[4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3271104) has the molecular formula C32H26N2O7S and a molecular weight of 582.63 g/mol. Its IUPAC name is prop-2-enyl 2-[4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 3271104
• Molecular Formula: C32H26N2O7S
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.15
• IUPAC Name: prop-2-enyl 2-[4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3cccc(OC)c3)C2c2cccc(Oc3ccccc3)c2)nc1C
• InChI: InChI=1S/C32H26N2O7S/c1-4-16-40-31(38)29-19(2)33-32(42-29)34-26(20-10-8-15-24(17-20)41-22-12-6-5-7-13-22)25(28(36)30(34)37)27(35)21-11-9-14-23(18-21)39-3/h4-15,17-18,26,35H,1,16H2,2-3H3
• InChIKey: BGNUMJFGDLSVLB-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	6.22
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 prop-2-enyl 2-[4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3271104) is prop-2-enyl 2-[4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for prop-2-enyl 2-[4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3cccc(OC)c3)C2c2cccc(Oc3ccccc3)c2)nc1C.

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

The InChIKey is BGNUMJFGDLSVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O7S/c1-4-16-40-31(38)29-19(2)33-32(42-29)34-26(20-10-8-15-24(17-20)41-22-12-6-5-7-13-22)25(28(36)30(34)37)27(35)21-11-9-14-23(18-21)39-3/h4-15,17-18,26,35H,1,16H2,2-3H3.

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

prop-2-enyl 2-[4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 582.63 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3271104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).