(4E,5S)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C30H27ClN2O3S — CID 98352669

About (4E,5S)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

(4E,5S)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 98352669) has the molecular formula C30H27ClN2O3S and a molecular weight of 531.08 g/mol. Its IUPAC name is (4E,5S)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 98352669
• Molecular Formula: C30H27ClN2O3S
• Molecular Weight: 531.08 g/mol
• Exact Mass: 530.14
• IUPAC Name: (4E,5S)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1
• InChI: InChI=1S/C30H27ClN2O3S/c1-5-17-6-15-22-23(16-17)37-29(32-22)33-25(18-7-11-20(12-8-18)30(2,3)4)24(27(35)28(33)36)26(34)19-9-13-21(31)14-10-19/h6-16,25,34H,5H2,1-4H3/b26-24+/t25-/m0/s1
• InChIKey: ZFWYMDAVBKPKCH-IUKMQXEJSA-N
• XLogP: 7.44
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.08
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,5S)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 98352669) is (4E,5S)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1.

What is the InChIKey of (4E,5S)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is ZFWYMDAVBKPKCH-IUKMQXEJSA-N. The full InChI is InChI=1S/C30H27ClN2O3S/c1-5-17-6-15-22-23(16-17)37-29(32-22)33-25(18-7-11-20(12-8-18)30(2,3)4)24(27(35)28(33)36)26(34)19-9-13-21(31)14-10-19/h6-16,25,34H,5H2,1-4H3/b26-24+/t25-/m0/s1.

What are the key properties of (4E,5S)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

(4E,5S)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 531.08 g/mol, XLogP of 7.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98352669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).