ethyl 3-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]propanoate

C15H17BrN4O3S — CID 168627432

IUPACethyl 3-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]propanoate
SMILESCCOC(=O)CCOc1ccc(Br)cc1C=NNc1nc(N)cs1
InChIInChI=1S/C15H17BrN4O3S/c1-2-22-14(21)5-6-23-12-4-3-11(16)7-10(12)8-18-20-15-19-13(17)9-24-15/h3-4,7-9H,2,5-6,17H2,1H3,(H,19,20)
InChIKeyZTFORKBALALEIS-UHFFFAOYSA-N
MW413.30 g/mol
LogP3.27
Rot. Bonds8

About ethyl 3-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]propanoate

ethyl 3-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]propanoate (PubChem CID 168627432) has the molecular formula C15H17BrN4O3S and a molecular weight of 413.30 g/mol. Its IUPAC name is ethyl 3-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]propanoate
PubChem CID168627432
Molecular FormulaC15H17BrN4O3S
Molecular Weight413.30 g/mol
Exact Mass412.02
IUPAC Nameethyl 3-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]propanoate
SMILESCCOC(=O)CCOc1ccc(Br)cc1C=NNc1nc(N)cs1
InChIInChI=1S/C15H17BrN4O3S/c1-2-22-14(21)5-6-23-12-4-3-11(16)7-10(12)8-18-20-15-19-13(17)9-24-15/h3-4,7-9H,2,5-6,17H2,1H3,(H,19,20)
InChIKeyZTFORKBALALEIS-UHFFFAOYSA-N
XLogP3.27
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]propanoate with MolForge

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Related Compounds

ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624200
ethyl 2-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168627585
6-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]hexanenitrile
CID 168627423
ethyl 2-[2-[2-[(5-bromo-2-ethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622989
2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromo-6-ethoxyphenol
CID 168626937
ethyl 2-[2-[2-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624264
ethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 168626970
methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate
CID 168627654
ethyl 3-(4-bromo-2-formylphenoxy)propanoate
CID 91656144
ethyl 2-[2-[2-[(2-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623044
ethyl 4-[2-methoxy-5-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]butanoate
CID 168618726
[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] benzoate
CID 168627621

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]propanoate?
The IUPAC name of ethyl 3-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]propanoate (CID 168627432) is ethyl 3-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]propanoate.
What is the SMILES notation for ethyl 3-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]propanoate?
The canonical SMILES for ethyl 3-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]propanoate is CCOC(=O)CCOc1ccc(Br)cc1C=NNc1nc(N)cs1.
What is the InChIKey of ethyl 3-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]propanoate?
The InChIKey is ZTFORKBALALEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O3S/c1-2-22-14(21)5-6-23-12-4-3-11(16)7-10(12)8-18-20-15-19-13(17)9-24-15/h3-4,7-9H,2,5-6,17H2,1H3,(H,19,20).
What are the key properties of ethyl 3-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]propanoate?
ethyl 3-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]propanoate has a molecular weight of 413.30 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]propanoate is sourced from PubChem (CID 168627432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).