ethyl 2-[2-[2-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C26H30N4O6S — CID 168624713

About ethyl 2-[2-[2-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168624713) has the molecular formula C26H30N4O6S and a molecular weight of 526.62 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 168624713
• Molecular Formula: C26H30N4O6S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.19
• IUPAC Name: ethyl 2-[2-[2-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2ccc(OCC(=O)Nc3ccc(OCC)cc3)c(OCC)c2)n1
• InChI: InChI=1S/C26H30N4O6S/c1-4-33-21-10-8-19(9-11-21)28-24(31)16-36-22-12-7-18(13-23(22)34-5-2)15-27-30-26-29-20(17-37-26)14-25(32)35-6-3/h7-13,15,17H,4-6,14,16H2,1-3H3,(H,28,31)(H,29,30)
• InChIKey: BPAQVRUSDRRXNC-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 120.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168624713) is ethyl 2-[2-[2-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[2-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(OCC(=O)Nc3ccc(OCC)cc3)c(OCC)c2)n1.

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

The InChIKey is BPAQVRUSDRRXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6S/c1-4-33-21-10-8-19(9-11-21)28-24(31)16-36-22-12-7-18(13-23(22)34-5-2)15-27-30-26-29-20(17-37-26)14-25(32)35-6-3/h7-13,15,17H,4-6,14,16H2,1-3H3,(H,28,31)(H,29,30).

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

ethyl 2-[2-[2-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 526.62 g/mol, XLogP of 4.51, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168624713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).