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

C27H21ClN2O6S — CID 6119363

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

(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6119363) has the molecular formula C27H21ClN2O6S and a molecular weight of 536.99 g/mol. Its IUPAC name is (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6119363
• Molecular Formula: C27H21ClN2O6S
• Molecular Weight: 536.99 g/mol
• Exact Mass: 536.08
• IUPAC Name: (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)ccc1O
• InChI: InChI=1S/C27H21ClN2O6S/c1-3-36-20-12-15(6-11-19(20)31)23-22(24(32)14-4-8-17(35-2)9-5-14)25(33)26(34)30(23)27-29-18-10-7-16(28)13-21(18)37-27/h4-13,23,31-32H,3H2,1-2H3/b24-22+
• InChIKey: MJOYNFHADOSFEM-ZNTNEXAZSA-N
• XLogP: 5.69
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.99
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 6119363) is (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)ccc1O.

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

The InChIKey is MJOYNFHADOSFEM-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H21ClN2O6S/c1-3-36-20-12-15(6-11-19(20)31)23-22(24(32)14-4-8-17(35-2)9-5-14)25(33)26(34)30(23)27-29-18-10-7-16(28)13-21(18)37-27/h4-13,23,31-32H,3H2,1-2H3/b24-22+.

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

(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 536.99 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6119363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).