ethyl 2-[2-[2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C23H23BrClN3O4S — CID 168624590

About ethyl 2-[2-[2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168624590) has the molecular formula C23H23BrClN3O4S and a molecular weight of 552.88 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 168624590
• Molecular Formula: C23H23BrClN3O4S
• Molecular Weight: 552.88 g/mol
• Exact Mass: 551.03
• IUPAC Name: ethyl 2-[2-[2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2cc(OCC)c(OCc3ccccc3Cl)cc2Br)n1
• InChI: InChI=1S/C23H23BrClN3O4S/c1-3-30-20-9-16(12-26-28-23-27-17(14-33-23)10-22(29)31-4-2)18(24)11-21(20)32-13-15-7-5-6-8-19(15)25/h5-9,11-12,14H,3-4,10,13H2,1-2H3,(H,27,28)
• InChIKey: UHRSIVRVVYTVIQ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 82.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.88
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
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-[2-[2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168624590) is ethyl 2-[2-[2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cc(OCC)c(OCc3ccccc3Cl)cc2Br)n1.

What is the InChIKey of ethyl 2-[2-[2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The InChIKey is UHRSIVRVVYTVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClN3O4S/c1-3-30-20-9-16(12-26-28-23-27-17(14-33-23)10-22(29)31-4-2)18(24)11-21(20)32-13-15-7-5-6-8-19(15)25/h5-9,11-12,14H,3-4,10,13H2,1-2H3,(H,27,28).

What are the key properties of ethyl 2-[2-[2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 552.88 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168624590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).