ethyl (2Z,4E)-5-[2-[1-[(1-hydroxy-2-phenylethyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate

C35H38N2O4S — CID 145468962

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

ethyl (2Z,4E)-5-[2-[1-[(1-hydroxy-2-phenylethyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (PubChem CID 145468962) has the molecular formula C35H38N2O4S and a molecular weight of 582.77 g/mol. Its IUPAC name is ethyl (2Z,4E)-5-[2-[1-[(1-hydroxy-2-phenylethyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate.

Molecular Properties

• Compound Name: ethyl (2Z,4E)-5-[2-[1-[(1-hydroxy-2-phenylethyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
• PubChem CID: 145468962
• Molecular Formula: C35H38N2O4S
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.26
• IUPAC Name: ethyl (2Z,4E)-5-[2-[1-[(1-hydroxy-2-phenylethyl)amino]-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(Cc2ccc(OCc3ccccc3)cc2)NC(O)Cc2ccccc2)n1
• InChI: InChI=1S/C35H38N2O4S/c1-4-40-35(39)26(3)19-25(2)20-30-24-42-34(36-30)32(37-33(38)22-27-11-7-5-8-12-27)21-28-15-17-31(18-16-28)41-23-29-13-9-6-10-14-29/h5-20,24,32-33,37-38H,4,21-23H2,1-3H3/b25-20+,26-19-
• InChIKey: ZMQGUYNIZSZQGR-YDDSEVMSSA-N
• XLogP: 7.07
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-[1-[(1-hydroxy-2-phenylethyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?

The IUPAC name of ethyl (2Z,4E)-5-[2-[1-[(1-hydroxy-2-phenylethyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (CID 145468962) is ethyl (2Z,4E)-5-[2-[1-[(1-hydroxy-2-phenylethyl)amino]-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-[1-[(1-hydroxy-2-phenylethyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?

The canonical SMILES for ethyl (2Z,4E)-5-[2-[1-[(1-hydroxy-2-phenylethyl)amino]-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(Cc2ccc(OCc3ccccc3)cc2)NC(O)Cc2ccccc2)n1.

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

The InChIKey is ZMQGUYNIZSZQGR-YDDSEVMSSA-N. The full InChI is InChI=1S/C35H38N2O4S/c1-4-40-35(39)26(3)19-25(2)20-30-24-42-34(36-30)32(37-33(38)22-27-11-7-5-8-12-27)21-28-15-17-31(18-16-28)41-23-29-13-9-6-10-14-29/h5-20,24,32-33,37-38H,4,21-23H2,1-3H3/b25-20+,26-19-.

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

ethyl (2Z,4E)-5-[2-[1-[(1-hydroxy-2-phenylethyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate has a molecular weight of 582.77 g/mol, XLogP of 7.07, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,4E)-5-[2-[1-[(1-hydroxy-2-phenylethyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is sourced from PubChem (CID 145468962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).