Ethyl 2-[2-[2-[[2-(4-phenylmethoxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C₂₇H₂₅N₃O₃S — CID 168623651

About Ethyl 2-[2-[2-[[2-(4-phenylmethoxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

Ethyl 2-[2-[2-[[2-(4-phenylmethoxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623651) has the molecular formula C₂₇H₂₅N₃O₃S and a molecular weight of 471.58 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[2-(4-phenylmethoxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: Ethyl 2-[2-[2-[[2-(4-phenylmethoxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 168623651
• Molecular Formula: C₂₇H₂₅N₃O₃S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.16
• IUPAC Name: ethyl 2-[2-[2-[[2-(4-phenylmethoxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2ccccc2-c2ccc(OCc3ccccc3)cc2)n1
• InChI: InChI=1S/C27H25N3O3S/c1-2-32-26(31)16-23-19-34-27(29-23)30-28-17-22-10-6-7-11-25(22)21-12-14-24(15-13-21)33-18-20-8-4-3-5-9-20/h3-15,17,19H,2,16,18H2,1H3,(H,29,30)
• InChIKey: JYQWOLTXVLCJCD-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[2-[2-[[2-(4-phenylmethoxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of Ethyl 2-[2-[2-[[2-(4-phenylmethoxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623651) is ethyl 2-[2-[2-[[2-(4-phenylmethoxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for Ethyl 2-[2-[2-[[2-(4-phenylmethoxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for Ethyl 2-[2-[2-[[2-(4-phenylmethoxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccccc2-c2ccc(OCc3ccccc3)cc2)n1.

What is the InChIKey of Ethyl 2-[2-[2-[[2-(4-phenylmethoxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The InChIKey is JYQWOLTXVLCJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-2-32-26(31)16-23-19-34-27(29-23)30-28-17-22-10-6-7-11-25(22)21-12-14-24(15-13-21)33-18-20-8-4-3-5-9-20/h3-15,17,19H,2,16,18H2,1H3,(H,29,30).

What are the key properties of Ethyl 2-[2-[2-[[2-(4-phenylmethoxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

Ethyl 2-[2-[2-[[2-(4-phenylmethoxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 471.58 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[2-[2-[[2-(4-phenylmethoxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168623651 — identifiers, structure, computed properties (public domain)

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