methyl 4-[(E)-3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate

C23H19N3O7S — CID 55323505

About methyl 4-[(E)-3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate (PubChem CID 55323505) has the molecular formula C23H19N3O7S and a molecular weight of 481.49 g/mol. Its IUPAC name is methyl 4-[(E)-3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(E)-3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
• PubChem CID: 55323505
• Molecular Formula: C23H19N3O7S
• Molecular Weight: 481.49 g/mol
• Exact Mass: 481.09
• IUPAC Name: methyl 4-[(E)-3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
• SMILES: COC(=O)c1ccc(/C=C/C(=O)OC(C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
• InChI: InChI=1S/C23H19N3O7S/c1-14(33-20(27)11-8-15-6-9-16(10-7-15)22(29)32-2)21(28)25-23-24-19(13-34-23)17-4-3-5-18(12-17)26(30)31/h3-14H,1-2H3,(H,24,25,28)/b11-8+
• InChIKey: VLVXCXUGFMSNCU-DHZHZOJOSA-N
• XLogP: 4.09
• TPSA: 137.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.49
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[(E)-3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate?

The IUPAC name of methyl 4-[(E)-3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate (CID 55323505) is methyl 4-[(E)-3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate.

What is the SMILES notation for methyl 4-[(E)-3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate?

The canonical SMILES for methyl 4-[(E)-3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)OC(C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1.

What is the InChIKey of methyl 4-[(E)-3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate?

The InChIKey is VLVXCXUGFMSNCU-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H19N3O7S/c1-14(33-20(27)11-8-15-6-9-16(10-7-15)22(29)32-2)21(28)25-23-24-19(13-34-23)17-4-3-5-18(12-17)26(30)31/h3-14H,1-2H3,(H,24,25,28)/b11-8+.

What are the key properties of methyl 4-[(E)-3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate?

methyl 4-[(E)-3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate has a molecular weight of 481.49 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(E)-3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 55323505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).