prop-2-enyl 2-[3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C41H36N2O8S — CID 4699327

About prop-2-enyl 2-[3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4699327) has the molecular formula C41H36N2O8S and a molecular weight of 716.81 g/mol. Its IUPAC name is prop-2-enyl 2-[3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4699327
• Molecular Formula: C41H36N2O8S
• Molecular Weight: 716.81 g/mol
• Exact Mass: 716.22
• IUPAC Name: prop-2-enyl 2-[3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OCc4ccccc4C)cc3)C2c2ccc(OCc3ccccc3)c(OC)c2)nc1C
• InChI: InChI=1S/C41H36N2O8S/c1-5-21-49-40(47)38-26(3)42-41(52-38)43-35(29-17-20-32(33(22-29)48-4)51-23-27-12-7-6-8-13-27)34(37(45)39(43)46)36(44)28-15-18-31(19-16-28)50-24-30-14-10-9-11-25(30)2/h5-20,22,35,44H,1,21,23-24H2,2-4H3
• InChIKey: GZDAUKUGRFBDPG-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.81
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4699327) is prop-2-enyl 2-[3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for prop-2-enyl 2-[3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for prop-2-enyl 2-[3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OCc4ccccc4C)cc3)C2c2ccc(OCc3ccccc3)c(OC)c2)nc1C.

What is the InChIKey of prop-2-enyl 2-[3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is GZDAUKUGRFBDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N2O8S/c1-5-21-49-40(47)38-26(3)42-41(52-38)43-35(29-17-20-32(33(22-29)48-4)51-23-27-12-7-6-8-13-27)34(37(45)39(43)46)36(44)28-15-18-31(19-16-28)50-24-30-14-10-9-11-25(30)2/h5-20,22,35,44H,1,21,23-24H2,2-4H3.

What are the key properties of prop-2-enyl 2-[3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

prop-2-enyl 2-[3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 716.81 g/mol, XLogP of 7.90, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4699327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).