acetic acid;tetrakis((4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione)

C78H60N16O14S4 — CID 163330422

About acetic acid;tetrakis((4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione)

acetic acid;tetrakis((4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione) (PubChem CID 163330422) has the molecular formula C78H60N16O14S4 and a molecular weight of 1573.70 g/mol. Its IUPAC name is acetic acid;tetrakis((4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione).

Molecular Properties

• Compound Name: acetic acid;tetrakis((4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione)
• PubChem CID: 163330422
• Molecular Formula: C78H60N16O14S4
• Molecular Weight: 1573.70 g/mol
• Exact Mass: 1572.34
• IUPAC Name: acetic acid;tetrakis((4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione)
• SMILES: CC(=O)O.Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccncc3)C2c2ccccc2)s1.Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccncc3)C2c2ccccc2)s1.Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccncc3)C2c2ccccc2)s1.Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccncc3)C2c2ccccc2)s1
• InChI: InChI=1S/4C19H14N4O3S.C2H4O2/c4*1-11-21-22-19(27-11)23-15(12-5-3-2-4-6-12)14(17(25)18(23)26)16(24)13-7-9-20-10-8-13;1-2(3)4/h4*2-10,15,24H,1H3;1H3,(H,3,4)/b4*16-14+
• InChIKey: SXMDALLZCNUUAU-RHKQCIGDSA-N
• XLogP: 11.56
• TPSA: 422.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 12
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1573.70
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

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;tetrakis((4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione)?

The IUPAC name of acetic acid;tetrakis((4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione) (CID 163330422) is acetic acid;tetrakis((4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione).

What is the SMILES notation for acetic acid;tetrakis((4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione)?

The canonical SMILES for acetic acid;tetrakis((4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione) is CC(=O)O.Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccncc3)C2c2ccccc2)s1.Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccncc3)C2c2ccccc2)s1.Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccncc3)C2c2ccccc2)s1.Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccncc3)C2c2ccccc2)s1.

What is the InChIKey of acetic acid;tetrakis((4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione)?

The InChIKey is SXMDALLZCNUUAU-RHKQCIGDSA-N. The full InChI is InChI=1S/4C19H14N4O3S.C2H4O2/c4*1-11-21-22-19(27-11)23-15(12-5-3-2-4-6-12)14(17(25)18(23)26)16(24)13-7-9-20-10-8-13;1-2(3)4/h4*2-10,15,24H,1H3;1H3,(H,3,4)/b4*16-14+;.

What are the key properties of acetic acid;tetrakis((4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione)?

acetic acid;tetrakis((4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione) has a molecular weight of 1573.70 g/mol, XLogP of 11.56, 12 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;tetrakis((4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione) is sourced from PubChem (CID 163330422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).