4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C31H27ClN2O5S — CID 4631858

About 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4631858) has the molecular formula C31H27ClN2O5S and a molecular weight of 575.09 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4631858
• Molecular Formula: C31H27ClN2O5S
• Molecular Weight: 575.09 g/mol
• Exact Mass: 574.13
• IUPAC Name: 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OCC
• InChI: InChI=1S/C31H27ClN2O5S/c1-5-13-39-22-12-9-20(16-23(22)38-6-2)27-25(28(35)19-7-10-21(32)11-8-19)29(36)30(37)34(27)31-33-26-18(4)14-17(3)15-24(26)40-31/h5,7-12,14-16,27,35H,1,6,13H2,2-4H3
• InChIKey: RKMQWXRBISPQOG-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.09
LogP ≤ 5	7.16
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 4631858) is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OCC.

What is the InChIKey of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is RKMQWXRBISPQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O5S/c1-5-13-39-22-12-9-20(16-23(22)38-6-2)27-25(28(35)19-7-10-21(32)11-8-19)29(36)30(37)34(27)31-33-26-18(4)14-17(3)15-24(26)40-31/h5,7-12,14-16,27,35H,1,6,13H2,2-4H3.

What are the key properties of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 575.09 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4631858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).