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

C31H28N2O7S — CID 6191185

About ethyl 2-[(3E)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(3E)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6191185) has the molecular formula C31H28N2O7S and a molecular weight of 572.64 g/mol. Its IUPAC name is ethyl 2-[(3E)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3E)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6191185
• Molecular Formula: C31H28N2O7S
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.16
• IUPAC Name: ethyl 2-[(3E)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4cccc(C)c4)cc3)C2c2ccc(C)o2)nc1C
• InChI: InChI=1S/C31H28N2O7S/c1-5-38-30(37)28-19(4)32-31(41-28)33-25(23-14-9-18(3)40-23)24(27(35)29(33)36)26(34)21-10-12-22(13-11-21)39-16-20-8-6-7-17(2)15-20/h6-15,25,34H,5,16H2,1-4H3/b26-24+
• InChIKey: KFOHDQIYEONMQM-SHHOIMCASA-N
• XLogP: 6.04
• TPSA: 119.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	6.04
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3E)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(3E)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6191185) is ethyl 2-[(3E)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[(3E)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4cccc(C)c4)cc3)C2c2ccc(C)o2)nc1C.

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

The InChIKey is KFOHDQIYEONMQM-SHHOIMCASA-N. The full InChI is InChI=1S/C31H28N2O7S/c1-5-38-30(37)28-19(4)32-31(41-28)33-25(23-14-9-18(3)40-23)24(27(35)29(33)36)26(34)21-10-12-22(13-11-21)39-16-20-8-6-7-17(2)15-20/h6-15,25,34H,5,16H2,1-4H3/b26-24+.

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

ethyl 2-[(3E)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 572.64 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3E)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6191185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).