ethyl 2-[4-[(E)-[[4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzoyl]hydrazinylidene]methyl]phenoxy]acetate

C27H23ClN4O4S — CID 46916210

About ethyl 2-[4-[(E)-[[4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzoyl]hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[4-[(E)-[[4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzoyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 46916210) has the molecular formula C27H23ClN4O4S and a molecular weight of 535.03 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-[[4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzoyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(E)-[[4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzoyl]hydrazinylidene]methyl]phenoxy]acetate
• PubChem CID: 46916210
• Molecular Formula: C27H23ClN4O4S
• Molecular Weight: 535.03 g/mol
• Exact Mass: 534.11
• IUPAC Name: ethyl 2-[4-[(E)-[[4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzoyl]hydrazinylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
• InChI: InChI=1S/C27H23ClN4O4S/c1-2-35-25(33)16-36-23-13-3-18(4-14-23)15-29-32-26(34)20-7-5-19(6-8-20)24-17-37-27(31-24)30-22-11-9-21(28)10-12-22/h3-15,17H,2,16H2,1H3,(H,30,31)(H,32,34)/b29-15+
• InChIKey: PKFIQXJXXKWFOJ-WKULSOCRSA-N
• XLogP: 5.91
• TPSA: 101.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.03
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[4-[(E)-[[4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzoyl]hydrazinylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(E)-[[4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzoyl]hydrazinylidene]methyl]phenoxy]acetate (CID 46916210) is ethyl 2-[4-[(E)-[[4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzoyl]hydrazinylidene]methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[(E)-[[4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzoyl]hydrazinylidene]methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[(E)-[[4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzoyl]hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1.

What is the InChIKey of ethyl 2-[4-[(E)-[[4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzoyl]hydrazinylidene]methyl]phenoxy]acetate?

The InChIKey is PKFIQXJXXKWFOJ-WKULSOCRSA-N. The full InChI is InChI=1S/C27H23ClN4O4S/c1-2-35-25(33)16-36-23-13-3-18(4-14-23)15-29-32-26(34)20-7-5-19(6-8-20)24-17-37-27(31-24)30-22-11-9-21(28)10-12-22/h3-15,17H,2,16H2,1H3,(H,30,31)(H,32,34)/b29-15+.

What are the key properties of ethyl 2-[4-[(E)-[[4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzoyl]hydrazinylidene]methyl]phenoxy]acetate?

ethyl 2-[4-[(E)-[[4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzoyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 535.03 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(E)-[[4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzoyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 46916210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).