ethyl 2-[[2-[(E)-but-2-enoyl]oxyacetyl]-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C20H21FN2O5S — CID 9080687

About ethyl 2-[[2-[(E)-but-2-enoyl]oxyacetyl]-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-[(E)-but-2-enoyl]oxyacetyl]-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 9080687) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is ethyl 2-[[2-[(E)-but-2-enoyl]oxyacetyl]-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[(E)-but-2-enoyl]oxyacetyl]-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 9080687
• Molecular Formula: C20H21FN2O5S
• Molecular Weight: 420.46 g/mol
• Exact Mass: 420.12
• IUPAC Name: ethyl 2-[[2-[(E)-but-2-enoyl]oxyacetyl]-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C/C=C/C(=O)OCC(=O)N(Cc1ccc(F)cc1)c1nc(C)c(C(=O)OCC)s1
• InChI: InChI=1S/C20H21FN2O5S/c1-4-6-17(25)28-12-16(24)23(11-14-7-9-15(21)10-8-14)20-22-13(3)18(29-20)19(26)27-5-2/h4,6-10H,5,11-12H2,1-3H3/b6-4+
• InChIKey: QCPDUQZQFVIZTE-GQCTYLIASA-N
• XLogP: 3.42
• TPSA: 85.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.46
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(E)-but-2-enoyl]oxyacetyl]-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[[2-[(E)-but-2-enoyl]oxyacetyl]-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 9080687) is ethyl 2-[[2-[(E)-but-2-enoyl]oxyacetyl]-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[(E)-but-2-enoyl]oxyacetyl]-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[2-[(E)-but-2-enoyl]oxyacetyl]-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is C/C=C/C(=O)OCC(=O)N(Cc1ccc(F)cc1)c1nc(C)c(C(=O)OCC)s1.

What is the InChIKey of ethyl 2-[[2-[(E)-but-2-enoyl]oxyacetyl]-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is QCPDUQZQFVIZTE-GQCTYLIASA-N. The full InChI is InChI=1S/C20H21FN2O5S/c1-4-6-17(25)28-12-16(24)23(11-14-7-9-15(21)10-8-14)20-22-13(3)18(29-20)19(26)27-5-2/h4,6-10H,5,11-12H2,1-3H3/b6-4+.

What are the key properties of ethyl 2-[[2-[(E)-but-2-enoyl]oxyacetyl]-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[[2-[(E)-but-2-enoyl]oxyacetyl]-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 420.46 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[(E)-but-2-enoyl]oxyacetyl]-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 9080687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).