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

C34H39FN2O4S — CID 25014386

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

ethyl (2Z,4E)-5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-[(4-fluorophenyl)methoxy]phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (PubChem CID 25014386) has the molecular formula C34H39FN2O4S and a molecular weight of 590.76 g/mol. Its IUPAC name is ethyl (2Z,4E)-5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-[(4-fluorophenyl)methoxy]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-[(4-fluorophenyl)methoxy]phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
• PubChem CID: 25014386
• Molecular Formula: C34H39FN2O4S
• Molecular Weight: 590.76 g/mol
• Exact Mass: 590.26
• IUPAC Name: ethyl (2Z,4E)-5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-[(4-fluorophenyl)methoxy]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(OCc3ccc(F)cc3)cc2)NC(=O)C2CCCCC2)n1
• InChI: InChI=1S/C34H39FN2O4S/c1-4-40-34(39)24(3)18-23(2)19-29-22-42-33(36-29)31(37-32(38)27-8-6-5-7-9-27)20-25-12-16-30(17-13-25)41-21-26-10-14-28(35)15-11-26/h10-19,22,27,31H,4-9,20-21H2,1-3H3,(H,37,38)/b23-19+,24-18-/t31-/m0/s1
• InChIKey: PSSOUKPBLNZUKZ-MDONVINYSA-N
• XLogP: 7.75
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.76
LogP ≤ 5	7.75
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-[(4-fluorophenyl)methoxy]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-[(4-fluorophenyl)methoxy]phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (CID 25014386) is ethyl (2Z,4E)-5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-[(4-fluorophenyl)methoxy]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-[(4-fluorophenyl)methoxy]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-[(4-fluorophenyl)methoxy]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(OCc3ccc(F)cc3)cc2)NC(=O)C2CCCCC2)n1.

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

The InChIKey is PSSOUKPBLNZUKZ-MDONVINYSA-N. The full InChI is InChI=1S/C34H39FN2O4S/c1-4-40-34(39)24(3)18-23(2)19-29-22-42-33(36-29)31(37-32(38)27-8-6-5-7-9-27)20-25-12-16-30(17-13-25)41-21-26-10-14-28(35)15-11-26/h10-19,22,27,31H,4-9,20-21H2,1-3H3,(H,37,38)/b23-19+,24-18-/t31-/m0/s1.

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

ethyl (2Z,4E)-5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-[(4-fluorophenyl)methoxy]phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate has a molecular weight of 590.76 g/mol, XLogP of 7.75, 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-[(4-fluorophenyl)methoxy]phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is sourced from PubChem (CID 25014386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).