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

C30H26N2O7S — CID 4699161

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

ethyl 2-[2-(furan-2-yl)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4699161) has the molecular formula C30H26N2O7S and a molecular weight of 558.61 g/mol. Its IUPAC name is ethyl 2-[2-(furan-2-yl)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-(furan-2-yl)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4699161
• Molecular Formula: C30H26N2O7S
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.15
• IUPAC Name: ethyl 2-[2-(furan-2-yl)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OCc4ccccc4C)cc3)C2c2ccco2)nc1C
• InChI: InChI=1S/C30H26N2O7S/c1-4-37-29(36)27-18(3)31-30(40-27)32-24(22-10-7-15-38-22)23(26(34)28(32)35)25(33)19-11-13-21(14-12-19)39-16-20-9-6-5-8-17(20)2/h5-15,24,33H,4,16H2,1-3H3
• InChIKey: YBCPMHQOSJBVTC-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 119.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	5.73
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-[2-(furan-2-yl)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[2-(furan-2-yl)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4699161) is ethyl 2-[2-(furan-2-yl)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[2-(furan-2-yl)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OCc4ccccc4C)cc3)C2c2ccco2)nc1C.

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

The InChIKey is YBCPMHQOSJBVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O7S/c1-4-37-29(36)27-18(3)31-30(40-27)32-24(22-10-7-15-38-22)23(26(34)28(32)35)25(33)19-11-13-21(14-12-19)39-16-20-9-6-5-8-17(20)2/h5-15,24,33H,4,16H2,1-3H3.

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

ethyl 2-[2-(furan-2-yl)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 558.61 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(furan-2-yl)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4699161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).