methyl 2-[(2S,3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C24H19N3O8S — CID 98378429

About methyl 2-[(2S,3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[(2S,3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98378429) has the molecular formula C24H19N3O8S and a molecular weight of 509.50 g/mol. Its IUPAC name is methyl 2-[(2S,3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2S,3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98378429
• Molecular Formula: C24H19N3O8S
• Molecular Weight: 509.50 g/mol
• Exact Mass: 509.09
• IUPAC Name: methyl 2-[(2S,3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C
• InChI: InChI=1S/C24H19N3O8S/c1-12-21(23(31)35-3)36-24(25-12)26-18(13-4-8-15(9-5-13)27(32)33)17(20(29)22(26)30)19(28)14-6-10-16(34-2)11-7-14/h4-11,18,28H,1-3H3/b19-17+/t18-/m0/s1
• InChIKey: OMGGICJFXPFVJP-GHNGSUTGSA-N
• XLogP: 3.78
• TPSA: 149.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.50
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[(2S,3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98378429) is methyl 2-[(2S,3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[(2S,3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[(2S,3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C.

What is the InChIKey of methyl 2-[(2S,3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is OMGGICJFXPFVJP-GHNGSUTGSA-N. The full InChI is InChI=1S/C24H19N3O8S/c1-12-21(23(31)35-3)36-24(25-12)26-18(13-4-8-15(9-5-13)27(32)33)17(20(29)22(26)30)19(28)14-6-10-16(34-2)11-7-14/h4-11,18,28H,1-3H3/b19-17+/t18-/m0/s1.

What are the key properties of methyl 2-[(2S,3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

methyl 2-[(2S,3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 509.50 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98378429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).