ethyl (2Z,4E)-5-[2-[(1S)-1-(3,3-dimethylbutanoylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate

C33H40N2O4S — CID 25012698

About ethyl (2Z,4E)-5-[2-[(1S)-1-(3,3-dimethylbutanoylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate

ethyl (2Z,4E)-5-[2-[(1S)-1-(3,3-dimethylbutanoylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (PubChem CID 25012698) has the molecular formula C33H40N2O4S and a molecular weight of 560.76 g/mol. Its IUPAC name is ethyl (2Z,4E)-5-[2-[(1S)-1-(3,3-dimethylbutanoylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate.

Molecular Properties

• Compound Name: ethyl (2Z,4E)-5-[2-[(1S)-1-(3,3-dimethylbutanoylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
• PubChem CID: 25012698
• Molecular Formula: C33H40N2O4S
• Molecular Weight: 560.76 g/mol
• Exact Mass: 560.27
• IUPAC Name: ethyl (2Z,4E)-5-[2-[(1S)-1-(3,3-dimethylbutanoylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
• SMILES: CCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CC(C)(C)C)n1
• InChI: InChI=1S/C33H40N2O4S/c1-7-38-32(37)24(3)17-23(2)18-27-22-40-31(34-27)29(35-30(36)20-33(4,5)6)19-25-13-15-28(16-14-25)39-21-26-11-9-8-10-12-26/h8-18,22,29H,7,19-21H2,1-6H3,(H,35,36)/b23-18+,24-17-/t29-/m0/s1
• InChIKey: IWIRGEMGQWTINF-QEAQXCLQSA-N
• XLogP: 7.47
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.76
LogP ≤ 5	7.47
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-[(1S)-1-(3,3-dimethylbutanoylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?

The IUPAC name of ethyl (2Z,4E)-5-[2-[(1S)-1-(3,3-dimethylbutanoylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (CID 25012698) is ethyl (2Z,4E)-5-[2-[(1S)-1-(3,3-dimethylbutanoylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate.

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

The canonical SMILES for ethyl (2Z,4E)-5-[2-[(1S)-1-(3,3-dimethylbutanoylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is CCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CC(C)(C)C)n1.

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

The InChIKey is IWIRGEMGQWTINF-QEAQXCLQSA-N. The full InChI is InChI=1S/C33H40N2O4S/c1-7-38-32(37)24(3)17-23(2)18-27-22-40-31(34-27)29(35-30(36)20-33(4,5)6)19-25-13-15-28(16-14-25)39-21-26-11-9-8-10-12-26/h8-18,22,29H,7,19-21H2,1-6H3,(H,35,36)/b23-18+,24-17-/t29-/m0/s1.

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

ethyl (2Z,4E)-5-[2-[(1S)-1-(3,3-dimethylbutanoylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate has a molecular weight of 560.76 g/mol, XLogP of 7.47, 12 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-[(1S)-1-(3,3-dimethylbutanoylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is sourced from PubChem (CID 25012698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).