(4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C28H24ClN3O4S — CID 108724711

About (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108724711) has the molecular formula C28H24ClN3O4S and a molecular weight of 534.04 g/mol. Its IUPAC name is (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108724711
• Molecular Formula: C28H24ClN3O4S
• Molecular Weight: 534.04 g/mol
• Exact Mass: 533.12
• IUPAC Name: (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3ccc(C(C)(C)C)cc3s2)C1c1cccnc1
• InChI: InChI=1S/C28H24ClN3O4S/c1-28(2,3)16-7-9-19-21(12-16)37-27(31-19)32-23(15-6-5-11-30-14-15)22(25(34)26(32)35)24(33)18-13-17(29)8-10-20(18)36-4/h5-14,23,33H,1-4H3/b24-22+
• InChIKey: QSFHYGUPWXXOPL-ZNTNEXAZSA-N
• XLogP: 6.28
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.04
LogP ≤ 5	6.28
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-tert-butyl-1,3-benzothiazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108724711) is (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3ccc(C(C)(C)C)cc3s2)C1c1cccnc1.

What is the InChIKey of (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The InChIKey is QSFHYGUPWXXOPL-ZNTNEXAZSA-N. The full InChI is InChI=1S/C28H24ClN3O4S/c1-28(2,3)16-7-9-19-21(12-16)37-27(31-19)32-23(15-6-5-11-30-14-15)22(25(34)26(32)35)24(33)18-13-17(29)8-10-20(18)36-4/h5-14,23,33H,1-4H3/b24-22+.

What are the key properties of (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

(4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 534.04 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108724711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).