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

C27H21ClN2O5S — CID 108709446

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

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108709446) has the molecular formula C27H21ClN2O5S and a molecular weight of 520.99 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108709446
• Molecular Formula: C27H21ClN2O5S
• Molecular Weight: 520.99 g/mol
• Exact Mass: 520.09
• IUPAC Name: (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3cc(C)c(C)cc3s2)C1c1ccc(O)cc1
• InChI: InChI=1S/C27H21ClN2O5S/c1-13-10-19-21(11-14(13)2)36-27(29-19)30-23(15-4-7-17(31)8-5-15)22(25(33)26(30)34)24(32)18-12-16(28)6-9-20(18)35-3/h4-12,23,31-32H,1-3H3/b24-22+
• InChIKey: WAINTJGCJZSNKD-ZNTNEXAZSA-N
• XLogP: 5.91
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.99
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
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-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108709446) is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3cc(C)c(C)cc3s2)C1c1ccc(O)cc1.

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

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

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

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 520.99 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108709446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).