ethyl (2Z,4E)-5-[2-[1-amino-2-[4-(2-phenylethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate

C28H32N2O3S — CID 145468972

About ethyl (2Z,4E)-5-[2-[1-amino-2-[4-(2-phenylethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate

ethyl (2Z,4E)-5-[2-[1-amino-2-[4-(2-phenylethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (PubChem CID 145468972) has the molecular formula C28H32N2O3S and a molecular weight of 476.64 g/mol. Its IUPAC name is ethyl (2Z,4E)-5-[2-[1-amino-2-[4-(2-phenylethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate.

Molecular Properties

• Compound Name: ethyl (2Z,4E)-5-[2-[1-amino-2-[4-(2-phenylethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
• PubChem CID: 145468972
• Molecular Formula: C28H32N2O3S
• Molecular Weight: 476.64 g/mol
• Exact Mass: 476.21
• IUPAC Name: ethyl (2Z,4E)-5-[2-[1-amino-2-[4-(2-phenylethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
• SMILES: CCOC(=O)/C(C)=C\C(C)=C\c1csc(C(N)Cc2ccc(OCCc3ccccc3)cc2)n1
• InChI: InChI=1S/C28H32N2O3S/c1-4-32-28(31)21(3)16-20(2)17-24-19-34-27(30-24)26(29)18-23-10-12-25(13-11-23)33-15-14-22-8-6-5-7-9-22/h5-13,16-17,19,26H,4,14-15,18,29H2,1-3H3/b20-17+,21-16-
• InChIKey: NYHSLLZCGNZOAW-OHDIYIDUSA-N
• XLogP: 5.92
• TPSA: 74.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.64
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E)-5-[2-[1-amino-2-[4-(2-phenylethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?

The IUPAC name of ethyl (2Z,4E)-5-[2-[1-amino-2-[4-(2-phenylethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (CID 145468972) is ethyl (2Z,4E)-5-[2-[1-amino-2-[4-(2-phenylethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate.

What is the SMILES notation for ethyl (2Z,4E)-5-[2-[1-amino-2-[4-(2-phenylethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?

The canonical SMILES for ethyl (2Z,4E)-5-[2-[1-amino-2-[4-(2-phenylethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is CCOC(=O)/C(C)=C\C(C)=C\c1csc(C(N)Cc2ccc(OCCc3ccccc3)cc2)n1.

What is the InChIKey of ethyl (2Z,4E)-5-[2-[1-amino-2-[4-(2-phenylethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?

The InChIKey is NYHSLLZCGNZOAW-OHDIYIDUSA-N. The full InChI is InChI=1S/C28H32N2O3S/c1-4-32-28(31)21(3)16-20(2)17-24-19-34-27(30-24)26(29)18-23-10-12-25(13-11-23)33-15-14-22-8-6-5-7-9-22/h5-13,16-17,19,26H,4,14-15,18,29H2,1-3H3/b20-17+,21-16-.

What are the key properties of ethyl (2Z,4E)-5-[2-[1-amino-2-[4-(2-phenylethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?

ethyl (2Z,4E)-5-[2-[1-amino-2-[4-(2-phenylethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate has a molecular weight of 476.64 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,4E)-5-[2-[1-amino-2-[4-(2-phenylethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is sourced from PubChem (CID 145468972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).