methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate

C15H17BrN4O4S — CID 168627654

IUPACmethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(C=NNc2nc(N)cs2)c(Br)cc1OCC(=O)OC
InChIInChI=1S/C15H17BrN4O4S/c1-3-23-11-4-9(6-18-20-15-19-13(17)8-25-15)10(16)5-12(11)24-7-14(21)22-2/h4-6,8H,3,7,17H2,1-2H3,(H,19,20)
InChIKeyBBJNZJFLJMWEFD-UHFFFAOYSA-N
MW429.30 g/mol
LogP2.88
Rot. Bonds8

About methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate

methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate (PubChem CID 168627654) has the molecular formula C15H17BrN4O4S and a molecular weight of 429.30 g/mol. Its IUPAC name is methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate
PubChem CID168627654
Molecular FormulaC15H17BrN4O4S
Molecular Weight429.30 g/mol
Exact Mass428.02
IUPAC Namemethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(C=NNc2nc(N)cs2)c(Br)cc1OCC(=O)OC
InChIInChI=1S/C15H17BrN4O4S/c1-3-23-11-4-9(6-18-20-15-19-13(17)8-25-15)10(16)5-12(11)24-7-14(21)22-2/h4-6,8H,3,7,17H2,1-2H3,(H,19,20)
InChIKeyBBJNZJFLJMWEFD-UHFFFAOYSA-N
XLogP2.88
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[5-bromo-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168618804
methyl 2-[5-bromo-2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168578302
[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] benzoate
CID 168627621
2-[5-bromo-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide
CID 168618818
propan-2-yl 2-[5-bromo-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168618942
methyl 2-[5-bromo-2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168578325
2-N-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627558
ethyl 2-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168627585
2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromo-6-ethoxyphenol
CID 168626937
2-[5-bromo-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-N-cyclohexylacetamide
CID 168618941
ethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 168626970
ethyl 2-[5-chloro-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168618891

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate (CID 168627654) is methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate is CCOc1cc(C=NNc2nc(N)cs2)c(Br)cc1OCC(=O)OC.
What is the InChIKey of methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate?
The InChIKey is BBJNZJFLJMWEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O4S/c1-3-23-11-4-9(6-18-20-15-19-13(17)8-25-15)10(16)5-12(11)24-7-14(21)22-2/h4-6,8H,3,7,17H2,1-2H3,(H,19,20).
What are the key properties of methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate?
methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate has a molecular weight of 429.30 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 168627654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).