methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

C29H21FN2O6S — CID 4585093

About methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 4585093) has the molecular formula C29H21FN2O6S and a molecular weight of 544.56 g/mol. Its IUPAC name is methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 4585093
• Molecular Formula: C29H21FN2O6S
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.11
• IUPAC Name: methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: COC(=O)c1ccc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C29H21FN2O6S/c1-14-11-18-12-17(7-10-21(18)38-14)25(33)23-24(15-3-5-16(6-4-15)28(36)37-2)32(27(35)26(23)34)29-31-20-9-8-19(30)13-22(20)39-29/h3-10,12-14,24,33H,11H2,1-2H3
• InChIKey: YXHABXSFOQDFLG-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 4585093) is methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

What is the SMILES notation for methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The canonical SMILES for methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1.

What is the InChIKey of methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The InChIKey is YXHABXSFOQDFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN2O6S/c1-14-11-18-12-17(7-10-21(18)38-14)25(33)23-24(15-3-5-16(6-4-15)28(36)37-2)32(27(35)26(23)34)29-31-20-9-8-19(30)13-22(20)39-29/h3-10,12-14,24,33H,11H2,1-2H3.

What are the key properties of methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 544.56 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 4585093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).