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

C14H12BrClIN3O2S — CID 168625372

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

ethyl 2-[2-[2-[(2-bromo-5-chloro-3-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168625372) has the molecular formula C14H12BrClIN3O2S and a molecular weight of 528.60 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(2-bromo-5-chloro-3-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[(2-bromo-5-chloro-3-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 168625372
• Molecular Formula: C14H12BrClIN3O2S
• Molecular Weight: 528.60 g/mol
• Exact Mass: 526.86
• IUPAC Name: ethyl 2-[2-[2-[(2-bromo-5-chloro-3-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2cc(Cl)cc(I)c2Br)n1
• InChI: InChI=1S/C14H12BrClIN3O2S/c1-2-22-12(21)5-10-7-23-14(19-10)20-18-6-8-3-9(16)4-11(17)13(8)15/h3-4,6-7H,2,5H2,1H3,(H,19,20)
• InChIKey: QUNAIHXKVVNJKD-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-5-chloro-3-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[(2-bromo-5-chloro-3-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168625372) is ethyl 2-[2-[2-[(2-bromo-5-chloro-3-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[2-[(2-bromo-5-chloro-3-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cc(Cl)cc(I)c2Br)n1.

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

The InChIKey is QUNAIHXKVVNJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClIN3O2S/c1-2-22-12(21)5-10-7-23-14(19-10)20-18-6-8-3-9(16)4-11(17)13(8)15/h3-4,6-7H,2,5H2,1H3,(H,19,20).

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

ethyl 2-[2-[2-[(2-bromo-5-chloro-3-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 528.60 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[(2-bromo-5-chloro-3-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168625372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).