acetic acid;methyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C27H25FN2O8S — CID 45123634

About acetic acid;methyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

acetic acid;methyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 45123634) has the molecular formula C27H25FN2O8S and a molecular weight of 556.57 g/mol. Its IUPAC name is acetic acid;methyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: acetic acid;methyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 45123634
• Molecular Formula: C27H25FN2O8S
• Molecular Weight: 556.57 g/mol
• Exact Mass: 556.13
• IUPAC Name: acetic acid;methyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CC(=O)O.COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)C2c2ccc(F)cc2)nc1C
• InChI: InChI=1S/C25H21FN2O6S.C2H4O2/c1-12-11-15(7-10-17(12)33-3)20(29)18-19(14-5-8-16(26)9-6-14)28(23(31)21(18)30)25-27-13(2)22(35-25)24(32)34-4;1-2(3)4/h5-11,19,29H,1-4H3;1H3,(H,3,4)/b20-18+
• InChIKey: VCKCZNMHSPGMSS-KPJFUTMLSA-N
• XLogP: 4.41
• TPSA: 143.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.57
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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;methyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of acetic acid;methyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 45123634) is acetic acid;methyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for acetic acid;methyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for acetic acid;methyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CC(=O)O.COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)C2c2ccc(F)cc2)nc1C.

What is the InChIKey of acetic acid;methyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is VCKCZNMHSPGMSS-KPJFUTMLSA-N. The full InChI is InChI=1S/C25H21FN2O6S.C2H4O2/c1-12-11-15(7-10-17(12)33-3)20(29)18-19(14-5-8-16(26)9-6-14)28(23(31)21(18)30)25-27-13(2)22(35-25)24(32)34-4;1-2(3)4/h5-11,19,29H,1-4H3;1H3,(H,3,4)/b20-18+;.

What are the key properties of acetic acid;methyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

acetic acid;methyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 556.57 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;methyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 45123634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).