(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione

C27H21ClN2O5S — CID 108714769

About (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108714769) has the molecular formula C27H21ClN2O5S and a molecular weight of 520.99 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108714769
• Molecular Formula: C27H21ClN2O5S
• Molecular Weight: 520.99 g/mol
• Exact Mass: 520.09
• IUPAC Name: (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)c(OC)c4)C3c3cccc(C)c3)sc2c1
• InChI: InChI=1S/C27H21ClN2O5S/c1-14-5-4-6-15(11-14)23-22(24(31)16-7-9-18(28)20(12-16)35-3)25(32)26(33)30(23)27-29-19-10-8-17(34-2)13-21(19)36-27/h4-13,23,31H,1-3H3/b24-22+
• InChIKey: FANUICBFDCNZDH-ZNTNEXAZSA-N
• XLogP: 5.90
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.99
LogP ≤ 5	5.90
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 (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108714769) is (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)c(OC)c4)C3c3cccc(C)c3)sc2c1.

What is the InChIKey of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The InChIKey is FANUICBFDCNZDH-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H21ClN2O5S/c1-14-5-4-6-15(11-14)23-22(24(31)16-7-9-18(28)20(12-16)35-3)25(32)26(33)30(23)27-29-19-10-8-17(34-2)13-21(19)36-27/h4-13,23,31H,1-3H3/b24-22+.

What are the key properties of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 520.99 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108714769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).