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

C26H23N3O8S — CID 5175616

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

methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 5175616) has the molecular formula C26H23N3O8S and a molecular weight of 537.55 g/mol. Its IUPAC name is methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 5175616
• Molecular Formula: C26H23N3O8S
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.12
• IUPAC Name: methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C26H23N3O8S/c1-4-11-37-18-10-6-8-16(13-18)21(30)19-20(15-7-5-9-17(12-15)29(34)35)28(24(32)22(19)31)26-27-14(2)23(38-26)25(33)36-3/h5-10,12-13,20,30H,4,11H2,1-3H3
• InChIKey: IZNFTZOWZLXSCU-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 149.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	4.56
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-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 5175616) is methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2cccc([N+](=O)[O-])c2)c1.

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

The InChIKey is IZNFTZOWZLXSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O8S/c1-4-11-37-18-10-6-8-16(13-18)21(30)19-20(15-7-5-9-17(12-15)29(34)35)28(24(32)22(19)31)26-27-14(2)23(38-26)25(33)36-3/h5-10,12-13,20,30H,4,11H2,1-3H3.

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

methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 537.55 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 5175616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).