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

C27H19BrN2O5S — CID 98166714

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

(4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 98166714) has the molecular formula C27H19BrN2O5S and a molecular weight of 563.43 g/mol. Its IUPAC name is (4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 98166714
• Molecular Formula: C27H19BrN2O5S
• Molecular Weight: 563.43 g/mol
• Exact Mass: 562.02
• IUPAC Name: (4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(Br)cc3)sc2c1
• InChI: InChI=1S/C27H19BrN2O5S/c1-14-2-8-18-21(12-14)36-27(29-18)30-23(15-3-6-17(28)7-4-15)22(25(32)26(30)33)24(31)16-5-9-19-20(13-16)35-11-10-34-19/h2-9,12-13,23,31H,10-11H2,1H3/b24-22+/t23-/m0/s1
• InChIKey: ARURALXKMGMNSH-AYWGPLOBSA-N
• XLogP: 5.76
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.43
LogP ≤ 5	5.76
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,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 98166714) is (4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(Br)cc3)sc2c1.

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

The InChIKey is ARURALXKMGMNSH-AYWGPLOBSA-N. The full InChI is InChI=1S/C27H19BrN2O5S/c1-14-2-8-18-21(12-14)36-27(29-18)30-23(15-3-6-17(28)7-4-15)22(25(32)26(30)33)24(31)16-5-9-19-20(13-16)35-11-10-34-19/h2-9,12-13,23,31H,10-11H2,1H3/b24-22+/t23-/m0/s1.

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

(4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 563.43 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98166714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).