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

C32H30N2O6S — CID 45128637

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

acetic acid;(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 45128637) has the molecular formula C32H30N2O6S and a molecular weight of 570.67 g/mol. Its IUPAC name is acetic acid;(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: acetic acid;(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 45128637
• Molecular Formula: C32H30N2O6S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.18
• IUPAC Name: acetic acid;(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
• SMILES: CC(=O)O.Cc1ccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1
• InChI: InChI=1S/C30H26N2O4S.C2H4O2/c1-15-5-7-19(8-6-15)26-24(27(33)20-9-10-22-21(14-20)13-18(4)36-22)28(34)29(35)32(26)30-31-25-17(3)11-16(2)12-23(25)37-30;1-2(3)4/h5-12,14,18,26,33H,13H2,1-4H3;1H3,(H,3,4)/b27-24+
• InChIKey: QWAMZIZRRPTPAK-KYYAMWDPSA-N
• XLogP: 6.26
• TPSA: 117.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
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 acetic acid;(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of acetic acid;(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 45128637) is acetic acid;(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for acetic acid;(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is CC(=O)O.Cc1ccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1.

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

The InChIKey is QWAMZIZRRPTPAK-KYYAMWDPSA-N. The full InChI is InChI=1S/C30H26N2O4S.C2H4O2/c1-15-5-7-19(8-6-15)26-24(27(33)20-9-10-22-21(14-20)13-18(4)36-22)28(34)29(35)32(26)30-31-25-17(3)11-16(2)12-23(25)37-30;1-2(3)4/h5-12,14,18,26,33H,13H2,1-4H3;1H3,(H,3,4)/b27-24+;.

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

acetic acid;(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 570.67 g/mol, XLogP of 6.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 45128637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).