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

C25H29N3O5S — CID 168623542

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

ethyl 2-[2-[2-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623542) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 168623542
• Molecular Formula: C25H29N3O5S
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.18
• IUPAC Name: ethyl 2-[2-[2-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2cccc(OCc3ccc(OCC)c(OCC)c3)c2)n1
• InChI: InChI=1S/C25H29N3O5S/c1-4-30-22-11-10-19(13-23(22)31-5-2)16-33-21-9-7-8-18(12-21)15-26-28-25-27-20(17-34-25)14-24(29)32-6-3/h7-13,15,17H,4-6,14,16H2,1-3H3,(H,27,28)
• InChIKey: UGQSKVOQBWOKBM-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 91.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623542) is ethyl 2-[2-[2-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[2-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cccc(OCc3ccc(OCC)c(OCC)c3)c2)n1.

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

The InChIKey is UGQSKVOQBWOKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-4-30-22-11-10-19(13-23(22)31-5-2)16-33-21-9-7-8-18(12-21)15-26-28-25-27-20(17-34-25)14-24(29)32-6-3/h7-13,15,17H,4-6,14,16H2,1-3H3,(H,27,28).

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

ethyl 2-[2-[2-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 483.59 g/mol, XLogP of 5.07, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).