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

C28H21ClN2O5S — CID 3337168

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

methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 3337168) has the molecular formula C28H21ClN2O5S and a molecular weight of 533.01 g/mol. Its IUPAC name is methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 3337168
• Molecular Formula: C28H21ClN2O5S
• Molecular Weight: 533.01 g/mol
• Exact Mass: 532.09
• IUPAC Name: methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: CCc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(Cl)cc4)C3c3ccc(C(=O)OC)cc3)sc2c1
• InChI: InChI=1S/C28H21ClN2O5S/c1-3-15-4-13-20-21(14-15)37-28(30-20)31-23(16-5-7-18(8-6-16)27(35)36-2)22(25(33)26(31)34)24(32)17-9-11-19(29)12-10-17/h4-14,23,32H,3H2,1-2H3
• InChIKey: SQHIGWBEZBTIAS-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.01
LogP ≤ 5	5.93
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-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate (CID 3337168) is methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate.

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

The canonical SMILES for methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate is CCc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(Cl)cc4)C3c3ccc(C(=O)OC)cc3)sc2c1.

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

The InChIKey is SQHIGWBEZBTIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O5S/c1-3-15-4-13-20-21(14-15)37-28(30-20)31-23(16-5-7-18(8-6-16)27(35)36-2)22(25(33)26(31)34)24(32)17-9-11-19(29)12-10-17/h4-14,23,32H,3H2,1-2H3.

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

methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 533.01 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 3337168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).