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

C27H21FN2O5S — CID 6302260

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

(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6302260) has the molecular formula C27H21FN2O5S and a molecular weight of 504.54 g/mol. Its IUPAC name is (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6302260
• Molecular Formula: C27H21FN2O5S
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.12
• IUPAC Name: (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2cccc(O)c2)c1
• InChI: InChI=1S/C27H21FN2O5S/c1-2-11-35-19-8-4-6-16(13-19)24(32)22-23(15-5-3-7-18(31)12-15)30(26(34)25(22)33)27-29-20-10-9-17(28)14-21(20)36-27/h3-10,12-14,23,31-32H,2,11H2,1H3/b24-22+
• InChIKey: DDNMDTJBDZBUBO-ZNTNEXAZSA-N
• XLogP: 5.56
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	5.56
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)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 6302260) is (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2cccc(O)c2)c1.

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

The InChIKey is DDNMDTJBDZBUBO-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H21FN2O5S/c1-2-11-35-19-8-4-6-16(13-19)24(32)22-23(15-5-3-7-18(31)12-15)30(26(34)25(22)33)27-29-20-10-9-17(28)14-21(20)36-27/h3-10,12-14,23,31-32H,2,11H2,1H3/b24-22+.

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

(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 504.54 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6302260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).