(4E,5S)-5-(3-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

C27H21BrN2O3S — CID 98352805

About (4E,5S)-5-(3-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

(4E,5S)-5-(3-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 98352805) has the molecular formula C27H21BrN2O3S and a molecular weight of 533.45 g/mol. Its IUPAC name is (4E,5S)-5-(3-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(3-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98352805
• Molecular Formula: C27H21BrN2O3S
• Molecular Weight: 533.45 g/mol
• Exact Mass: 532.05
• IUPAC Name: (4E,5S)-5-(3-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@@H]3c3cccc(Br)c3)sc2c1
• InChI: InChI=1S/C27H21BrN2O3S/c1-3-16-9-12-20-21(13-16)34-27(29-20)30-23(18-5-4-6-19(28)14-18)22(25(32)26(30)33)24(31)17-10-7-15(2)8-11-17/h4-14,23,31H,3H2,1-2H3/b24-22+/t23-/m0/s1
• InChIKey: SZIBHDYGKLMGDO-AYWGPLOBSA-N
• XLogP: 6.56
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.45
LogP ≤ 5	6.56
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-(3-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-5-(3-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 98352805) is (4E,5S)-5-(3-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-5-(3-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-5-(3-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@@H]3c3cccc(Br)c3)sc2c1.

What is the InChIKey of (4E,5S)-5-(3-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is SZIBHDYGKLMGDO-AYWGPLOBSA-N. The full InChI is InChI=1S/C27H21BrN2O3S/c1-3-16-9-12-20-21(13-16)34-27(29-20)30-23(18-5-4-6-19(28)14-18)22(25(32)26(30)33)24(31)17-10-7-15(2)8-11-17/h4-14,23,31H,3H2,1-2H3/b24-22+/t23-/m0/s1.

What are the key properties of (4E,5S)-5-(3-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?

(4E,5S)-5-(3-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 533.45 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(3-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98352805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).