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

C15H14Br2FN3O2S — CID 168625384

IUPACethyl 2-[2-[2-[[4-bromo-2-(bromomethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(Br)c(F)c2CBr)n1
InChIInChI=1S/C15H14Br2FN3O2S/c1-2-23-13(22)5-10-8-24-15(20-10)21-19-7-9-3-4-12(17)14(18)11(9)6-16/h3-4,7-8H,2,5-6H2,1H3,(H,20,21)
InChIKeyVALAJLBBGAAKGY-UHFFFAOYSA-N
MW479.17 g/mol
LogP4.49
Rot. Bonds7

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

ethyl 2-[2-[2-[[4-bromo-2-(bromomethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168625384) has the molecular formula C15H14Br2FN3O2S and a molecular weight of 479.17 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[4-bromo-2-(bromomethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[4-bromo-2-(bromomethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168625384
Molecular FormulaC15H14Br2FN3O2S
Molecular Weight479.17 g/mol
Exact Mass476.92
IUPAC Nameethyl 2-[2-[2-[[4-bromo-2-(bromomethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(Br)c(F)c2CBr)n1
InChIInChI=1S/C15H14Br2FN3O2S/c1-2-23-13(22)5-10-8-24-15(20-10)21-19-7-9-3-4-12(17)14(18)11(9)6-16/h3-4,7-8H,2,5-6H2,1H3,(H,20,21)
InChIKeyVALAJLBBGAAKGY-UHFFFAOYSA-N
XLogP4.49
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.17
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[2-[(2,3,4-trifluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622705
ethyl 2-[2-[2-[(2,5-dibromo-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625022
ethyl 2-[2-[2-[(2,3-difluoro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622922
ethyl 2-[2-[2-[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624989
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-[(4-bromo-2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625480
ethyl 2-[2-[2-[(5-bromo-2-ethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622989
ethyl 2-[2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624131
ethyl 2-[2-[2-[[2-fluoro-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622790
ethyl 2-[2-[2-[(2-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623044
ethyl 2-[2-[2-[(2-bromo-4,6-difluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624133

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[4-bromo-2-(bromomethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[4-bromo-2-(bromomethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168625384) is ethyl 2-[2-[2-[[4-bromo-2-(bromomethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[4-bromo-2-(bromomethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[4-bromo-2-(bromomethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(Br)c(F)c2CBr)n1.
What is the InChIKey of ethyl 2-[2-[2-[[4-bromo-2-(bromomethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is VALAJLBBGAAKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2FN3O2S/c1-2-23-13(22)5-10-8-24-15(20-10)21-19-7-9-3-4-12(17)14(18)11(9)6-16/h3-4,7-8H,2,5-6H2,1H3,(H,20,21).
What are the key properties of ethyl 2-[2-[2-[[4-bromo-2-(bromomethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[4-bromo-2-(bromomethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 479.17 g/mol, XLogP of 4.49, 7 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-(bromomethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168625384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).