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

C14H12BrFIN3O2S — CID 168625480

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

ethyl 2-[2-[2-[(4-bromo-2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168625480) has the molecular formula C14H12BrFIN3O2S and a molecular weight of 512.14 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(4-bromo-2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[(4-bromo-2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 168625480
• Molecular Formula: C14H12BrFIN3O2S
• Molecular Weight: 512.14 g/mol
• Exact Mass: 510.89
• IUPAC Name: ethyl 2-[2-[2-[(4-bromo-2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2cc(I)c(Br)cc2F)n1
• InChI: InChI=1S/C14H12BrFIN3O2S/c1-2-22-13(21)4-9-7-23-14(19-9)20-18-6-8-3-12(17)10(15)5-11(8)16/h3,5-7H,2,4H2,1H3,(H,19,20)
• InChIKey: OPCNEOHDUMQQKX-UHFFFAOYSA-N
• XLogP: 4.20
• 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	512.14
LogP ≤ 5	4.20
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-[(4-bromo-2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[(4-bromo-2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168625480) is ethyl 2-[2-[2-[(4-bromo-2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[2-[(4-bromo-2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cc(I)c(Br)cc2F)n1.

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

The InChIKey is OPCNEOHDUMQQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFIN3O2S/c1-2-22-13(21)4-9-7-23-14(19-9)20-18-6-8-3-12(17)10(15)5-11(8)16/h3,5-7H,2,4H2,1H3,(H,19,20).

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

ethyl 2-[2-[2-[(4-bromo-2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 512.14 g/mol, XLogP of 4.20, 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-[(4-bromo-2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168625480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).