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

C33H29BrN2O8S — CID 6191923

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

ethyl 2-[(3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6191923) has the molecular formula C33H29BrN2O8S and a molecular weight of 693.57 g/mol. Its IUPAC name is ethyl 2-[(3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-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-[(3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6191923
• Molecular Formula: C33H29BrN2O8S
• Molecular Weight: 693.57 g/mol
• Exact Mass: 692.08
• IUPAC Name: ethyl 2-[(3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-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)C2c2cc(Br)c(O)c(OC)c2)nc1C
• InChI: InChI=1S/C33H29BrN2O8S/c1-5-43-32(41)30-18(3)35-33(45-30)36-26(21-14-23(34)28(38)24(15-21)42-4)25(29(39)31(36)40)27(37)19-10-12-22(13-11-19)44-16-20-9-7-6-8-17(20)2/h6-15,26,37-38H,5,16H2,1-4H3/b27-25+
• InChIKey: VBKYSXBFERTAMW-IMVLJIQESA-N
• XLogP: 6.62
• TPSA: 135.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.57
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-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-[(3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6191923) is ethyl 2-[(3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-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-[(3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-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-[(3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-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)C2c2cc(Br)c(O)c(OC)c2)nc1C.

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

The InChIKey is VBKYSXBFERTAMW-IMVLJIQESA-N. The full InChI is InChI=1S/C33H29BrN2O8S/c1-5-43-32(41)30-18(3)35-33(45-30)36-26(21-14-23(34)28(38)24(15-21)42-4)25(29(39)31(36)40)27(37)19-10-12-22(13-11-19)44-16-20-9-7-6-8-17(20)2/h6-15,26,37-38H,5,16H2,1-4H3/b27-25+.

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

ethyl 2-[(3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-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 693.57 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-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 6191923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).