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

C27H23BrN2O8S — CID 98382199

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

methyl 2-[(2S,3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98382199) has the molecular formula C27H23BrN2O8S and a molecular weight of 615.46 g/mol. Its IUPAC name is methyl 2-[(2S,3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[(2S)-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: methyl 2-[(2S,3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98382199
• Molecular Formula: C27H23BrN2O8S
• Molecular Weight: 615.46 g/mol
• Exact Mass: 614.04
• IUPAC Name: methyl 2-[(2S,3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: COC(=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/C27H23BrN2O8S/c1-11-7-14-8-13(5-6-17(14)38-11)21(31)19-20(15-9-16(28)22(32)18(10-15)36-3)30(25(34)23(19)33)27-29-12(2)24(39-27)26(35)37-4/h5-6,8-11,20,31-32H,7H2,1-4H3/b21-19+/t11-,20-/m0/s1
• InChIKey: CJOOJLUMZZTLQU-VWSPMGKWSA-N
• XLogP: 4.66
• TPSA: 135.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.46
LogP ≤ 5	4.66
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 methyl 2-[(2S,3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[(2S)-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 methyl 2-[(2S,3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98382199) is methyl 2-[(2S,3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[(2S)-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 methyl 2-[(2S,3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[(2S)-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 methyl 2-[(2S,3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=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 methyl 2-[(2S,3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[(2S)-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 CJOOJLUMZZTLQU-VWSPMGKWSA-N. The full InChI is InChI=1S/C27H23BrN2O8S/c1-11-7-14-8-13(5-6-17(14)38-11)21(31)19-20(15-9-16(28)22(32)18(10-15)36-3)30(25(34)23(19)33)27-29-12(2)24(39-27)26(35)37-4/h5-6,8-11,20,31-32H,7H2,1-4H3/b21-19+/t11-,20-/m0/s1.

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

methyl 2-[(2S,3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[(2S)-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 615.46 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[(2S)-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 98382199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).