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

C27H25N3O8S — CID 18812136

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

methyl 2-[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 18812136) has the molecular formula C27H25N3O8S and a molecular weight of 551.58 g/mol. Its IUPAC name is methyl 2-[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 18812136
• Molecular Formula: C27H25N3O8S
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.14
• IUPAC Name: methyl 2-[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-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(OCC(C)C)cc3)C2c2cccc([N+](=O)[O-])c2)nc1C
• InChI: InChI=1S/C27H25N3O8S/c1-14(2)13-38-19-10-8-16(9-11-19)22(31)20-21(17-6-5-7-18(12-17)30(35)36)29(25(33)23(20)32)27-28-15(3)24(39-27)26(34)37-4/h5-12,14,21,31H,13H2,1-4H3/b22-20+
• InChIKey: RIBPSDPXTRTXBP-LSDHQDQOSA-N
• XLogP: 4.81
• TPSA: 149.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	4.81
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-[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 18812136) is methyl 2-[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-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(OCC(C)C)cc3)C2c2cccc([N+](=O)[O-])c2)nc1C.

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

The InChIKey is RIBPSDPXTRTXBP-LSDHQDQOSA-N. The full InChI is InChI=1S/C27H25N3O8S/c1-14(2)13-38-19-10-8-16(9-11-19)22(31)20-21(17-6-5-7-18(12-17)30(35)36)29(25(33)23(20)32)27-28-15(3)24(39-27)26(34)37-4/h5-12,14,21,31H,13H2,1-4H3/b22-20+.

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

methyl 2-[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 551.58 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18812136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).