methyl 4-[3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate

C28H22N2O7S — CID 3415078

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

methyl 4-[3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 3415078) has the molecular formula C28H22N2O7S and a molecular weight of 530.56 g/mol. Its IUPAC name is methyl 4-[3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 3415078
• Molecular Formula: C28H22N2O7S
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.11
• IUPAC Name: methyl 4-[3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: COC(=O)c1ccc(C2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1
• InChI: InChI=1S/C28H22N2O7S/c1-35-18-10-8-16(9-11-18)24(31)22-23(15-4-6-17(7-5-15)27(34)37-3)30(26(33)25(22)32)28-29-20-13-12-19(36-2)14-21(20)38-28/h4-14,23,31H,1-3H3
• InChIKey: HESBOFMRFLDLRC-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate (CID 3415078) is methyl 4-[3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate.

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

The canonical SMILES for methyl 4-[3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1.

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

The InChIKey is HESBOFMRFLDLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O7S/c1-35-18-10-8-16(9-11-18)24(31)22-23(15-4-6-17(7-5-15)27(34)37-3)30(26(33)25(22)32)28-29-20-13-12-19(36-2)14-21(20)38-28/h4-14,23,31H,1-3H3.

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

methyl 4-[3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 530.56 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 3415078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).