acetic acid;(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C30H25FN2O7S — CID 45128677

About acetic acid;(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

acetic acid;(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 45128677) has the molecular formula C30H25FN2O7S and a molecular weight of 576.60 g/mol. Its IUPAC name is acetic acid;(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: acetic acid;(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 45128677
• Molecular Formula: C30H25FN2O7S
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.14
• IUPAC Name: acetic acid;(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CC(=O)O.COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)CC(C)O5)C3c3ccccc3F)sc2c1
• InChI: InChI=1S/C28H21FN2O5S.C2H4O2/c1-14-11-16-12-15(7-10-21(16)36-14)25(32)23-24(18-5-3-4-6-19(18)29)31(27(34)26(23)33)28-30-20-9-8-17(35-2)13-22(20)37-28;1-2(3)4/h3-10,12-14,24,32H,11H2,1-2H3;1H3,(H,3,4)/b25-23+
• InChIKey: KFDPYLCLXQCCNQ-PHEASTCWSA-N
• XLogP: 5.48
• TPSA: 126.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 acetic acid;(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of acetic acid;(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 45128677) is acetic acid;(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for acetic acid;(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for acetic acid;(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CC(=O)O.COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)CC(C)O5)C3c3ccccc3F)sc2c1.

What is the InChIKey of acetic acid;(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is KFDPYLCLXQCCNQ-PHEASTCWSA-N. The full InChI is InChI=1S/C28H21FN2O5S.C2H4O2/c1-14-11-16-12-15(7-10-21(16)36-14)25(32)23-24(18-5-3-4-6-19(18)29)31(27(34)26(23)33)28-30-20-9-8-17(35-2)13-22(20)37-28;1-2(3)4/h3-10,12-14,24,32H,11H2,1-2H3;1H3,(H,3,4)/b25-23+;.

What are the key properties of acetic acid;(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

acetic acid;(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 576.60 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 45128677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).