(4E)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C27H23N3O4S — CID 108594466

About (4E)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4E)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108594466) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is (4E)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
• PubChem CID: 108594466
• Molecular Formula: C27H23N3O4S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.14
• IUPAC Name: (4E)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
• SMILES: CC(C)COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4s3)C2c2ccncc2)c1
• InChI: InChI=1S/C27H23N3O4S/c1-16(2)15-34-19-7-5-6-18(14-19)24(31)22-23(17-10-12-28-13-11-17)30(26(33)25(22)32)27-29-20-8-3-4-9-21(20)35-27/h3-14,16,23,31H,15H2,1-2H3/b24-22+
• InChIKey: RAMXSMWYDKDQSY-ZNTNEXAZSA-N
• XLogP: 5.35
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	5.35
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-(1,3-benzothiazol-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108594466) is (4E)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is CC(C)COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4s3)C2c2ccncc2)c1.

What is the InChIKey of (4E)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?

The InChIKey is RAMXSMWYDKDQSY-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-16(2)15-34-19-7-5-6-18(14-19)24(31)22-23(17-10-12-28-13-11-17)30(26(33)25(22)32)27-29-20-8-3-4-9-21(20)35-27/h3-14,16,23,31H,15H2,1-2H3/b24-22+.

What are the key properties of (4E)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?

(4E)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 485.57 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108594466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).