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

C27H19FN2O5S — CID 3742180

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

methyl 4-[3-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 3742180) has the molecular formula C27H19FN2O5S and a molecular weight of 502.52 g/mol. Its IUPAC name is methyl 4-[3-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 3742180
• Molecular Formula: C27H19FN2O5S
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.10
• IUPAC Name: methyl 4-[3-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: COC(=O)c1ccc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1
• InChI: InChI=1S/C27H19FN2O5S/c1-14-3-12-19-20(13-14)36-27(29-19)30-22(15-4-6-17(7-5-15)26(34)35-2)21(24(32)25(30)33)23(31)16-8-10-18(28)11-9-16/h3-13,22,31H,1-2H3
• InChIKey: KMZXHCQTRVZDBW-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	5.16
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-[3-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[3-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate (CID 3742180) is methyl 4-[3-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate.

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

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

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

The InChIKey is KMZXHCQTRVZDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN2O5S/c1-14-3-12-19-20(13-14)36-27(29-19)30-22(15-4-6-17(7-5-15)26(34)35-2)21(24(32)25(30)33)23(31)16-8-10-18(28)11-9-16/h3-13,22,31H,1-2H3.

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

methyl 4-[3-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 502.52 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 3742180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).