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

C35H42N2O4S — CID 25013342

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

ethyl (2Z,4E)-5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(2-phenylethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (PubChem CID 25013342) has the molecular formula C35H42N2O4S and a molecular weight of 586.80 g/mol. Its IUPAC name is ethyl (2Z,4E)-5-[2-[(1S)-1-(cyclohexanecarbonylamino)-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-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(2-phenylethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
• PubChem CID: 25013342
• Molecular Formula: C35H42N2O4S
• Molecular Weight: 586.80 g/mol
• Exact Mass: 586.29
• IUPAC Name: ethyl (2Z,4E)-5-[2-[(1S)-1-(cyclohexanecarbonylamino)-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@H](Cc2ccc(OCCc3ccccc3)cc2)NC(=O)C2CCCCC2)n1
• InChI: InChI=1S/C35H42N2O4S/c1-4-40-35(39)26(3)21-25(2)22-30-24-42-34(36-30)32(37-33(38)29-13-9-6-10-14-29)23-28-15-17-31(18-16-28)41-20-19-27-11-7-5-8-12-27/h5,7-8,11-12,15-18,21-22,24,29,32H,4,6,9-10,13-14,19-20,23H2,1-3H3,(H,37,38)/b25-22+,26-21-/t32-/m0/s1
• InChIKey: KLSZSGJAASBXTE-VKZPMHRSSA-N
• XLogP: 7.66
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.80
LogP ≤ 5	7.66
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-(cyclohexanecarbonylamino)-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-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(2-phenylethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (CID 25013342) is ethyl (2Z,4E)-5-[2-[(1S)-1-(cyclohexanecarbonylamino)-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-[(1S)-1-(cyclohexanecarbonylamino)-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-[(1S)-1-(cyclohexanecarbonylamino)-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@H](Cc2ccc(OCCc3ccccc3)cc2)NC(=O)C2CCCCC2)n1.

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

The InChIKey is KLSZSGJAASBXTE-VKZPMHRSSA-N. The full InChI is InChI=1S/C35H42N2O4S/c1-4-40-35(39)26(3)21-25(2)22-30-24-42-34(36-30)32(37-33(38)29-13-9-6-10-14-29)23-28-15-17-31(18-16-28)41-20-19-27-11-7-5-8-12-27/h5,7-8,11-12,15-18,21-22,24,29,32H,4,6,9-10,13-14,19-20,23H2,1-3H3,(H,37,38)/b25-22+,26-21-/t32-/m0/s1.

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

ethyl (2Z,4E)-5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(2-phenylethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate has a molecular weight of 586.80 g/mol, XLogP of 7.66, 13 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-(cyclohexanecarbonylamino)-2-[4-(2-phenylethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is sourced from PubChem (CID 25013342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).