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

C28H21BrN2O5S — CID 94482277

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

(5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 94482277) has the molecular formula C28H21BrN2O5S and a molecular weight of 577.46 g/mol. Its IUPAC name is (5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 94482277
• Molecular Formula: C28H21BrN2O5S
• Molecular Weight: 577.46 g/mol
• Exact Mass: 576.04
• IUPAC Name: (5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(C)c2nc(N3C(=O)C(=O)C(=C(O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(Br)cc3)sc2c1
• InChI: InChI=1S/C28H21BrN2O5S/c1-14-11-15(2)23-21(12-14)37-28(30-23)31-24(16-3-6-18(29)7-4-16)22(26(33)27(31)34)25(32)17-5-8-19-20(13-17)36-10-9-35-19/h3-8,11-13,24,32H,9-10H2,1-2H3/t24-/m0/s1
• InChIKey: QUVMCKCONUXHRG-DEOSSOPVSA-N
• XLogP: 6.07
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.46
LogP ≤ 5	6.07
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 (5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 94482277) is (5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is Cc1cc(C)c2nc(N3C(=O)C(=O)C(=C(O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(Br)cc3)sc2c1.

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

The InChIKey is QUVMCKCONUXHRG-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H21BrN2O5S/c1-14-11-15(2)23-21(12-14)37-28(30-23)31-24(16-3-6-18(29)7-4-16)22(26(33)27(31)34)25(32)17-5-8-19-20(13-17)36-10-9-35-19/h3-8,11-13,24,32H,9-10H2,1-2H3/t24-/m0/s1.

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

(5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 577.46 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 94482277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).