ethyl 2-[2-[2-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C21H18BrClFN3O3S — CID 168624264

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

ethyl 2-[2-[2-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168624264) has the molecular formula C21H18BrClFN3O3S and a molecular weight of 526.82 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 168624264
• Molecular Formula: C21H18BrClFN3O3S
• Molecular Weight: 526.82 g/mol
• Exact Mass: 524.99
• IUPAC Name: ethyl 2-[2-[2-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2cc(Br)ccc2OCc2ccc(F)cc2Cl)n1
• InChI: InChI=1S/C21H18BrClFN3O3S/c1-2-29-20(28)9-17-12-31-21(26-17)27-25-10-14-7-15(22)4-6-19(14)30-11-13-3-5-16(24)8-18(13)23/h3-8,10,12H,2,9,11H2,1H3,(H,26,27)
• InChIKey: DIZXEUKAPXQDIJ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.82
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168624264) is ethyl 2-[2-[2-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[2-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cc(Br)ccc2OCc2ccc(F)cc2Cl)n1.

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

The InChIKey is DIZXEUKAPXQDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClFN3O3S/c1-2-29-20(28)9-17-12-31-21(26-17)27-25-10-14-7-15(22)4-6-19(14)30-11-13-3-5-16(24)8-18(13)23/h3-8,10,12H,2,9,11H2,1H3,(H,26,27).

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

ethyl 2-[2-[2-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 526.82 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168624264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).