4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C31H28N2O5S — CID 3497479

About 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3497479) has the molecular formula C31H28N2O5S and a molecular weight of 540.64 g/mol. Its IUPAC name is 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 3497479
• Molecular Formula: C31H28N2O5S
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.17
• IUPAC Name: 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc(C2C(=C(O)c3ccc(OCCC)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1
• InChI: InChI=1S/C31H28N2O5S/c1-4-16-37-22-11-7-20(8-12-22)27-26(28(34)21-9-13-23(14-10-21)38-17-5-2)29(35)30(36)33(27)31-32-24-15-6-19(3)18-25(24)39-31/h4,6-15,18,27,34H,1,5,16-17H2,2-3H3
• InChIKey: IUBULZPVQUTKOH-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	6.58
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-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 3497479) is 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C2C(=C(O)c3ccc(OCCC)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1.

What is the InChIKey of 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is IUBULZPVQUTKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5S/c1-4-16-37-22-11-7-20(8-12-22)27-26(28(34)21-9-13-23(14-10-21)38-17-5-2)29(35)30(36)33(27)31-32-24-15-6-19(3)18-25(24)39-31/h4,6-15,18,27,34H,1,5,16-17H2,2-3H3.

What are the key properties of 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 540.64 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3497479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).