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

C29H23BrN2O5S — CID 98376816

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

(4E,5S)-5-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 98376816) has the molecular formula C29H23BrN2O5S and a molecular weight of 591.48 g/mol. Its IUPAC name is (4E,5S)-5-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98376816
• Molecular Formula: C29H23BrN2O5S
• Molecular Weight: 591.48 g/mol
• Exact Mass: 590.05
• IUPAC Name: (4E,5S)-5-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(Br)c3)sc2c1
• InChI: InChI=1S/C29H23BrN2O5S/c1-3-36-20-8-9-21-23(14-20)38-29(31-21)32-25(16-5-4-6-19(30)13-16)24(27(34)28(32)35)26(33)17-7-10-22-18(12-17)11-15(2)37-22/h4-10,12-15,25,33H,3,11H2,1-2H3/b26-24+/t15-,25-/m0/s1
• InChIKey: RABNQCANCXSBRS-HAQIDCBSSA-N
• XLogP: 6.41
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.48
LogP ≤ 5	6.41
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-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-5-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 98376816) is (4E,5S)-5-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-5-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(Br)c3)sc2c1.

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

The InChIKey is RABNQCANCXSBRS-HAQIDCBSSA-N. The full InChI is InChI=1S/C29H23BrN2O5S/c1-3-36-20-8-9-21-23(14-20)38-29(31-21)32-25(16-5-4-6-19(30)13-16)24(27(34)28(32)35)26(33)17-7-10-22-18(12-17)11-15(2)37-22/h4-10,12-15,25,33H,3,11H2,1-2H3/b26-24+/t15-,25-/m0/s1.

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

(4E,5S)-5-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 591.48 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98376816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).