ethyl 2-[2-[2-[(2,5-dibromo-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C14H12Br2FN3O2S — CID 168625022

IUPACethyl 2-[2-[2-[(2,5-dibromo-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cc(Br)c(F)cc2Br)n1
InChIInChI=1S/C14H12Br2FN3O2S/c1-2-22-13(21)4-9-7-23-14(19-9)20-18-6-8-3-11(16)12(17)5-10(8)15/h3,5-7H,2,4H2,1H3,(H,19,20)
InChIKeyCIUHFTCPCMXMFU-UHFFFAOYSA-N
MW465.14 g/mol
LogP4.36
Rot. Bonds6

About ethyl 2-[2-[2-[(2,5-dibromo-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[(2,5-dibromo-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168625022) has the molecular formula C14H12Br2FN3O2S and a molecular weight of 465.14 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(2,5-dibromo-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(2,5-dibromo-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168625022
Molecular FormulaC14H12Br2FN3O2S
Molecular Weight465.14 g/mol
Exact Mass462.90
IUPAC Nameethyl 2-[2-[2-[(2,5-dibromo-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cc(Br)c(F)cc2Br)n1
InChIInChI=1S/C14H12Br2FN3O2S/c1-2-22-13(21)4-9-7-23-14(19-9)20-18-6-8-3-11(16)12(17)5-10(8)15/h3,5-7H,2,4H2,1H3,(H,19,20)
InChIKeyCIUHFTCPCMXMFU-UHFFFAOYSA-N
XLogP4.36
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.14
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[2-[(2,5-dibromo-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-[2-[(4-bromo-2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625480
ethyl 2-[2-[2-[(2-bromo-4,6-difluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624133
ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623790
ethyl 2-[2-[2-[(4-ethoxy-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623802
ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625041
ethyl 2-[2-[2-[(2,3,4-trifluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622705
ethyl 2-[2-[2-[[4-bromo-2-(bromomethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625384
ethyl 2-[2-[2-[(5-bromo-2-ethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622989
ethyl 2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168600692
ethyl 2-[2-[2-[(5-chloro-2-fluoro-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622977
ethyl 2-[2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624131
ethyl 2-[2-[2-[(4-chloro-3-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622672

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(2,5-dibromo-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[(2,5-dibromo-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168625022) is ethyl 2-[2-[2-[(2,5-dibromo-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[(2,5-dibromo-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[(2,5-dibromo-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cc(Br)c(F)cc2Br)n1.
What is the InChIKey of ethyl 2-[2-[2-[(2,5-dibromo-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is CIUHFTCPCMXMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2FN3O2S/c1-2-22-13(21)4-9-7-23-14(19-9)20-18-6-8-3-11(16)12(17)5-10(8)15/h3,5-7H,2,4H2,1H3,(H,19,20).
What are the key properties of ethyl 2-[2-[2-[(2,5-dibromo-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[(2,5-dibromo-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 465.14 g/mol, XLogP of 4.36, 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-[(2,5-dibromo-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168625022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).