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

C30H38N2O4S — CID 25014385

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

ethyl (2Z,4E)-5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-prop-2-enoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (PubChem CID 25014385) has the molecular formula C30H38N2O4S and a molecular weight of 522.71 g/mol. Its IUPAC name is ethyl (2Z,4E)-5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-prop-2-enoxyphenyl)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-prop-2-enoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
• PubChem CID: 25014385
• Molecular Formula: C30H38N2O4S
• Molecular Weight: 522.71 g/mol
• Exact Mass: 522.26
• IUPAC Name: ethyl (2Z,4E)-5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-prop-2-enoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
• SMILES: C=CCOc1ccc(C[C@H](NC(=O)C2CCCCC2)c2nc(/C=C(C)/C=C(/C)C(=O)OCC)cs2)cc1
• InChI: InChI=1S/C30H38N2O4S/c1-5-16-36-26-14-12-23(13-15-26)19-27(32-28(33)24-10-8-7-9-11-24)29-31-25(20-37-29)18-21(3)17-22(4)30(34)35-6-2/h5,12-15,17-18,20,24,27H,1,6-11,16,19H2,2-4H3,(H,32,33)/b21-18+,22-17-/t27-/m0/s1
• InChIKey: UFMMKCAQBIVTPM-CUDOFSFRSA-N
• XLogP: 6.60
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.71
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-prop-2-enoxyphenyl)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-prop-2-enoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (CID 25014385) is ethyl (2Z,4E)-5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-prop-2-enoxyphenyl)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-prop-2-enoxyphenyl)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-prop-2-enoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is C=CCOc1ccc(C[C@H](NC(=O)C2CCCCC2)c2nc(/C=C(C)/C=C(/C)C(=O)OCC)cs2)cc1.

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

The InChIKey is UFMMKCAQBIVTPM-CUDOFSFRSA-N. The full InChI is InChI=1S/C30H38N2O4S/c1-5-16-36-26-14-12-23(13-15-26)19-27(32-28(33)24-10-8-7-9-11-24)29-31-25(20-37-29)18-21(3)17-22(4)30(34)35-6-2/h5,12-15,17-18,20,24,27H,1,6-11,16,19H2,2-4H3,(H,32,33)/b21-18+,22-17-/t27-/m0/s1.

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

ethyl (2Z,4E)-5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-prop-2-enoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate has a molecular weight of 522.71 g/mol, XLogP of 6.60, 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-(cyclohexanecarbonylamino)-2-(4-prop-2-enoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is sourced from PubChem (CID 25014385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).