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

C31H25N3O6S — CID 3264139

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

prop-2-enyl 2-[4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3264139) has the molecular formula C31H25N3O6S and a molecular weight of 567.62 g/mol. Its IUPAC name is prop-2-enyl 2-[4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 3264139
• Molecular Formula: C31H25N3O6S
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.15
• IUPAC Name: prop-2-enyl 2-[4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccncc3)C2c2cccc(OCc3ccccc3)c2)nc1C
• InChI: InChI=1S/C31H25N3O6S/c1-3-16-39-30(38)28-19(2)33-31(41-28)34-25(24(27(36)29(34)37)26(35)21-12-14-32-15-13-21)22-10-7-11-23(17-22)40-18-20-8-5-4-6-9-20/h3-15,17,25,35H,1,16,18H2,2H3
• InChIKey: CIBXRJOTMDLEIG-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 118.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	5.39
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(pyridin-4-yl)methylidene]-2,3-dioxo-5-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3264139) is prop-2-enyl 2-[4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for prop-2-enyl 2-[4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccncc3)C2c2cccc(OCc3ccccc3)c2)nc1C.

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

The InChIKey is CIBXRJOTMDLEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O6S/c1-3-16-39-30(38)28-19(2)33-31(41-28)34-25(24(27(36)29(34)37)26(35)21-12-14-32-15-13-21)22-10-7-11-23(17-22)40-18-20-8-5-4-6-9-20/h3-15,17,25,35H,1,16,18H2,2H3.

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

prop-2-enyl 2-[4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 567.62 g/mol, XLogP of 5.39, 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(pyridin-4-yl)methylidene]-2,3-dioxo-5-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3264139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).