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

C30H24N2O6S — CID 98376821

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

methyl 4-[(2R,3E)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 98376821) has the molecular formula C30H24N2O6S and a molecular weight of 540.60 g/mol. Its IUPAC name is methyl 4-[(2R,3E)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2R,3E)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 98376821
• Molecular Formula: C30H24N2O6S
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.14
• IUPAC Name: methyl 4-[(2R,3E)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1
• InChI: InChI=1S/C30H24N2O6S/c1-15-4-10-21-23(12-15)39-30(31-21)32-25(17-5-7-18(8-6-17)29(36)37-3)24(27(34)28(32)35)26(33)19-9-11-22-20(14-19)13-16(2)38-22/h4-12,14,16,25,33H,13H2,1-3H3/b26-24+/t16-,25-/m1/s1
• InChIKey: DINGZXPGZDTWAZ-QNIVJUIWSA-N
• XLogP: 5.34
• 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	540.60
LogP ≤ 5	5.34
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-[(2R,3E)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[(2R,3E)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate (CID 98376821) is methyl 4-[(2R,3E)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate.

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

The canonical SMILES for methyl 4-[(2R,3E)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1.

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

The InChIKey is DINGZXPGZDTWAZ-QNIVJUIWSA-N. The full InChI is InChI=1S/C30H24N2O6S/c1-15-4-10-21-23(12-15)39-30(31-21)32-25(17-5-7-18(8-6-17)29(36)37-3)24(27(34)28(32)35)26(33)19-9-11-22-20(14-19)13-16(2)38-22/h4-12,14,16,25,33H,13H2,1-3H3/b26-24+/t16-,25-/m1/s1.

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

methyl 4-[(2R,3E)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 540.60 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2R,3E)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 98376821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).