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

C33H40N2O4S — CID 145468976

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

cyclopentanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (PubChem CID 145468976) has the molecular formula C33H40N2O4S and a molecular weight of 560.76 g/mol. Its IUPAC name is cyclopentanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate.

Molecular Properties

• Compound Name: cyclopentanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
• PubChem CID: 145468976
• Molecular Formula: C33H40N2O4S
• Molecular Weight: 560.76 g/mol
• Exact Mass: 560.27
• IUPAC Name: cyclopentanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-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(N)Cc2ccc(OCc3ccccc3)cc2)n1.O=CC1CCCC1
• InChI: InChI=1S/C27H30N2O3S.C6H10O/c1-4-31-27(30)20(3)14-19(2)15-23-18-33-26(29-23)25(28)16-21-10-12-24(13-11-21)32-17-22-8-6-5-7-9-22;7-5-6-3-1-2-4-6/h5-15,18,25H,4,16-17,28H2,1-3H3;5-6H,1-4H2/b19-15+,20-14-
• InChIKey: XBRZZLLXSLODMB-QMVRYOARSA-N
• XLogP: 7.25
• TPSA: 91.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.76
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 cyclopentanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?

The IUPAC name of cyclopentanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (CID 145468976) is cyclopentanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate.

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

The canonical SMILES for cyclopentanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-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(N)Cc2ccc(OCc3ccccc3)cc2)n1.O=CC1CCCC1.

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

The InChIKey is XBRZZLLXSLODMB-QMVRYOARSA-N. The full InChI is InChI=1S/C27H30N2O3S.C6H10O/c1-4-31-27(30)20(3)14-19(2)15-23-18-33-26(29-23)25(28)16-21-10-12-24(13-11-21)32-17-22-8-6-5-7-9-22;7-5-6-3-1-2-4-6/h5-15,18,25H,4,16-17,28H2,1-3H3;5-6H,1-4H2/b19-15+,20-14-;.

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

cyclopentanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-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 7.25, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is sourced from PubChem (CID 145468976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).