ethyl 2-[2-[2-[(4-dodecoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C26H39N3O3S — CID 168624158

About ethyl 2-[2-[2-[(4-dodecoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[(4-dodecoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168624158) has the molecular formula C26H39N3O3S and a molecular weight of 473.68 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(4-dodecoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[(4-dodecoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 168624158
• Molecular Formula: C26H39N3O3S
• Molecular Weight: 473.68 g/mol
• Exact Mass: 473.27
• IUPAC Name: ethyl 2-[2-[2-[(4-dodecoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCCCCCCCCCCCOc1ccc(C=NNc2nc(CC(=O)OCC)cs2)cc1
• InChI: InChI=1S/C26H39N3O3S/c1-3-5-6-7-8-9-10-11-12-13-18-32-24-16-14-22(15-17-24)20-27-29-26-28-23(21-33-26)19-25(30)31-4-2/h14-17,20-21H,3-13,18-19H2,1-2H3,(H,28,29)
• InChIKey: YYCRDAXCTXJHSQ-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.68
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-dodecoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[(4-dodecoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168624158) is ethyl 2-[2-[2-[(4-dodecoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[2-[(4-dodecoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCCCCCCCCCCCOc1ccc(C=NNc2nc(CC(=O)OCC)cs2)cc1.

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

The InChIKey is YYCRDAXCTXJHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3S/c1-3-5-6-7-8-9-10-11-12-13-18-32-24-16-14-22(15-17-24)20-27-29-26-28-23(21-33-26)19-25(30)31-4-2/h14-17,20-21H,3-13,18-19H2,1-2H3,(H,28,29).

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

ethyl 2-[2-[2-[(4-dodecoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 473.68 g/mol, XLogP of 6.99, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[(4-dodecoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168624158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).