ethyl 2-[(2S,3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C28H25BrN2O8S — CID 99669654

About ethyl 2-[(2S,3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(2S,3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 99669654) has the molecular formula C28H25BrN2O8S and a molecular weight of 629.49 g/mol. Its IUPAC name is ethyl 2-[(2S,3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2S,3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 99669654
• Molecular Formula: C28H25BrN2O8S
• Molecular Weight: 629.49 g/mol
• Exact Mass: 628.05
• IUPAC Name: ethyl 2-[(2S,3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cc(Br)c(O)c(OC)c2)nc1C
• InChI: InChI=1S/C28H25BrN2O8S/c1-5-38-27(36)25-13(3)30-28(40-25)31-21(16-10-17(29)23(33)19(11-16)37-4)20(24(34)26(31)35)22(32)14-6-7-18-15(9-14)8-12(2)39-18/h6-7,9-12,21,32-33H,5,8H2,1-4H3/b22-20+/t12-,21+/m1/s1
• InChIKey: FFRKMZWTZWKYLW-HEWWQJFPSA-N
• XLogP: 5.05
• TPSA: 135.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.49
LogP ≤ 5	5.05
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-[(2S,3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(2S,3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 99669654) is ethyl 2-[(2S,3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[(2S,3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[(2S,3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cc(Br)c(O)c(OC)c2)nc1C.

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

The InChIKey is FFRKMZWTZWKYLW-HEWWQJFPSA-N. The full InChI is InChI=1S/C28H25BrN2O8S/c1-5-38-27(36)25-13(3)30-28(40-25)31-21(16-10-17(29)23(33)19(11-16)37-4)20(24(34)26(31)35)22(32)14-6-7-18-15(9-14)8-12(2)39-18/h6-7,9-12,21,32-33H,5,8H2,1-4H3/b22-20+/t12-,21+/m1/s1.

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

ethyl 2-[(2S,3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 629.49 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2S,3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 99669654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).