methyl 4-[(3E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

C28H21FN2O5S — CID 6289480

About methyl 4-[(3E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(3E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 6289480) has the molecular formula C28H21FN2O5S and a molecular weight of 516.55 g/mol. Its IUPAC name is methyl 4-[(3E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(3E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 6289480
• Molecular Formula: C28H21FN2O5S
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.12
• IUPAC Name: methyl 4-[(3E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: COC(=O)c1ccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1
• InChI: InChI=1S/C28H21FN2O5S/c1-14-12-15(2)22-20(13-14)37-28(30-22)31-23(16-4-6-18(7-5-16)27(35)36-3)21(25(33)26(31)34)24(32)17-8-10-19(29)11-9-17/h4-13,23,32H,1-3H3/b24-21+
• InChIKey: RFGJZHCSHYWYPD-DARPEHSRSA-N
• XLogP: 5.47
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(3E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[(3E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 6289480) is methyl 4-[(3E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

What is the SMILES notation for methyl 4-[(3E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The canonical SMILES for methyl 4-[(3E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1.

What is the InChIKey of methyl 4-[(3E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The InChIKey is RFGJZHCSHYWYPD-DARPEHSRSA-N. The full InChI is InChI=1S/C28H21FN2O5S/c1-14-12-15(2)22-20(13-14)37-28(30-22)31-23(16-4-6-18(7-5-16)27(35)36-3)21(25(33)26(31)34)24(32)17-8-10-19(29)11-9-17/h4-13,23,32H,1-3H3/b24-21+.

What are the key properties of methyl 4-[(3E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

methyl 4-[(3E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 516.55 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 6289480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).