acetic acid;bis(methyl 2-[4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)

C52H46N6O14S2 — CID 171151645

About acetic acid;bis(methyl 2-[4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)

acetic acid;bis(methyl 2-[4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate) (PubChem CID 171151645) has the molecular formula C52H46N6O14S2 and a molecular weight of 1043.10 g/mol. Its IUPAC name is acetic acid;bis(methyl 2-[4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate).

Molecular Properties

• Compound Name: acetic acid;bis(methyl 2-[4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)
• PubChem CID: 171151645
• Molecular Formula: C52H46N6O14S2
• Molecular Weight: 1043.10 g/mol
• Exact Mass: 1042.25
• IUPAC Name: acetic acid;bis(methyl 2-[4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)
• SMILES: CC(=O)O.COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc4c(c3)CC(C)O4)C2c2cccnc2)nc1C.COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc4c(c3)CC(C)O4)C2c2cccnc2)nc1C
• InChI: InChI=1S/2C25H21N3O6S.C2H4O2/c2*1-12-9-16-10-14(6-7-17(16)34-12)20(29)18-19(15-5-4-8-26-11-15)28(23(31)21(18)30)25-27-13(2)22(35-25)24(32)33-3;1-2(3)4/h2*4-8,10-12,19,29H,9H2,1-3H3;1H3,(H,3,4)
• InChIKey: ZQOLGYXTQUGYIP-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 275.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.10
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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;bis(methyl 2-[4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)?

The IUPAC name of acetic acid;bis(methyl 2-[4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate) (CID 171151645) is acetic acid;bis(methyl 2-[4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate).

What is the SMILES notation for acetic acid;bis(methyl 2-[4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)?

The canonical SMILES for acetic acid;bis(methyl 2-[4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate) is CC(=O)O.COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc4c(c3)CC(C)O4)C2c2cccnc2)nc1C.COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc4c(c3)CC(C)O4)C2c2cccnc2)nc1C.

What is the InChIKey of acetic acid;bis(methyl 2-[4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)?

The InChIKey is ZQOLGYXTQUGYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H21N3O6S.C2H4O2/c2*1-12-9-16-10-14(6-7-17(16)34-12)20(29)18-19(15-5-4-8-26-11-15)28(23(31)21(18)30)25-27-13(2)22(35-25)24(32)33-3;1-2(3)4/h2*4-8,10-12,19,29H,9H2,1-3H3;1H3,(H,3,4).

What are the key properties of acetic acid;bis(methyl 2-[4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)?

acetic acid;bis(methyl 2-[4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate) has a molecular weight of 1043.10 g/mol, XLogP of 7.26, 8 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;bis(methyl 2-[4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate) is sourced from PubChem (CID 171151645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).