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

C23H15ClN2O5S — CID 6311950

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

(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6311950) has the molecular formula C23H15ClN2O5S and a molecular weight of 466.90 g/mol. Its IUPAC name is (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6311950
• Molecular Formula: C23H15ClN2O5S
• Molecular Weight: 466.90 g/mol
• Exact Mass: 466.04
• IUPAC Name: (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2ccco2)c1
• InChI: InChI=1S/C23H15ClN2O5S/c1-30-14-5-2-4-12(10-14)20(27)18-19(16-6-3-9-31-16)26(22(29)21(18)28)23-25-15-8-7-13(24)11-17(15)32-23/h2-11,19,27H,1H3/b20-18+
• InChIKey: CZBGLTWXCCJWCR-CZIZESTLSA-N
• XLogP: 5.18
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.90
LogP ≤ 5	5.18
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)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 6311950) is (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2ccco2)c1.

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

The InChIKey is CZBGLTWXCCJWCR-CZIZESTLSA-N. The full InChI is InChI=1S/C23H15ClN2O5S/c1-30-14-5-2-4-12(10-14)20(27)18-19(16-6-3-9-31-16)26(22(29)21(18)28)23-25-15-8-7-13(24)11-17(15)32-23/h2-11,19,27H,1H3/b20-18+.

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

(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 466.90 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6311950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).