acetic acid;tetrakis(prop-2-enyl 2-[(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)

C102H84F4N12O22S4 — CID 163330281

About acetic acid;tetrakis(prop-2-enyl 2-[(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)

acetic acid;tetrakis(prop-2-enyl 2-[(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate) (PubChem CID 163330281) has the molecular formula C102H84F4N12O22S4 and a molecular weight of 2034.12 g/mol. Its IUPAC name is acetic acid;tetrakis(prop-2-enyl 2-[(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate).

Molecular Properties

• Compound Name: acetic acid;tetrakis(prop-2-enyl 2-[(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)
• PubChem CID: 163330281
• Molecular Formula: C102H84F4N12O22S4
• Molecular Weight: 2034.12 g/mol
• Exact Mass: 2032.46
• IUPAC Name: acetic acid;tetrakis(prop-2-enyl 2-[(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)
• SMILES: C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)c(F)c3)C2c2cccnc2)nc1C.C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)c(F)c3)C2c2cccnc2)nc1C.C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)c(F)c3)C2c2cccnc2)nc1C.C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)c(F)c3)C2c2cccnc2)nc1C.CC(=O)O
• InChI: InChI=1S/4C25H20FN3O5S.C2H4O2/c4*1-4-10-34-24(33)22-14(3)28-25(35-22)29-19(16-6-5-9-27-12-16)18(21(31)23(29)32)20(30)15-8-7-13(2)17(26)11-15;1-2(3)4/h4*4-9,11-12,19,30H,1,10H2,2-3H3;1H3,(H,3,4)/b4*20-18+
• InChIKey: KVTQAJPXYCOUNV-NFDUCLOTSA-N
• XLogP: 17.14
• TPSA: 476.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 24
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2034.12
LogP ≤ 5	17.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;tetrakis(prop-2-enyl 2-[(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)?

The IUPAC name of acetic acid;tetrakis(prop-2-enyl 2-[(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate) (CID 163330281) is acetic acid;tetrakis(prop-2-enyl 2-[(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate).

What is the SMILES notation for acetic acid;tetrakis(prop-2-enyl 2-[(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)?

The canonical SMILES for acetic acid;tetrakis(prop-2-enyl 2-[(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate) is C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)c(F)c3)C2c2cccnc2)nc1C.C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)c(F)c3)C2c2cccnc2)nc1C.C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)c(F)c3)C2c2cccnc2)nc1C.C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)c(F)c3)C2c2cccnc2)nc1C.CC(=O)O.

What is the InChIKey of acetic acid;tetrakis(prop-2-enyl 2-[(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)?

The InChIKey is KVTQAJPXYCOUNV-NFDUCLOTSA-N. The full InChI is InChI=1S/4C25H20FN3O5S.C2H4O2/c4*1-4-10-34-24(33)22-14(3)28-25(35-22)29-19(16-6-5-9-27-12-16)18(21(31)23(29)32)20(30)15-8-7-13(2)17(26)11-15;1-2(3)4/h4*4-9,11-12,19,30H,1,10H2,2-3H3;1H3,(H,3,4)/b4*20-18+;.

What are the key properties of acetic acid;tetrakis(prop-2-enyl 2-[(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)?

acetic acid;tetrakis(prop-2-enyl 2-[(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate) has a molecular weight of 2034.12 g/mol, XLogP of 17.14, 24 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;tetrakis(prop-2-enyl 2-[(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate) is sourced from PubChem (CID 163330281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).