ethyl 2-[5-chloro-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate

C17H20ClN3O4S — CID 168618891

IUPACethyl 2-[5-chloro-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(Cl)c(C=NNc2nc(C)cs2)cc1OCC
InChIInChI=1S/C17H20ClN3O4S/c1-4-23-14-6-12(8-19-21-17-20-11(3)10-26-17)13(18)7-15(14)25-9-16(22)24-5-2/h6-8,10H,4-5,9H2,1-3H3,(H,20,21)
InChIKeyHIRQYIMUTVQKPG-UHFFFAOYSA-N
MW397.88 g/mol
LogP3.89
Rot. Bonds9

About ethyl 2-[5-chloro-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[5-chloro-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 168618891) has the molecular formula C17H20ClN3O4S and a molecular weight of 397.88 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID168618891
Molecular FormulaC17H20ClN3O4S
Molecular Weight397.88 g/mol
Exact Mass397.09
IUPAC Nameethyl 2-[5-chloro-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(Cl)c(C=NNc2nc(C)cs2)cc1OCC
InChIInChI=1S/C17H20ClN3O4S/c1-4-23-14-6-12(8-19-21-17-20-11(3)10-26-17)13(18)7-15(14)25-9-16(22)24-5-2/h6-8,10H,4-5,9H2,1-3H3,(H,20,21)
InChIKeyHIRQYIMUTVQKPG-UHFFFAOYSA-N
XLogP3.89
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 53.89
H-Bond Donors ≤ 51
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 2-[5-chloro-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[5-bromo-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168618804
2-[5-chloro-2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 168624712
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-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate
CID 168627654
2-[5-bromo-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-N-cyclohexylacetamide
CID 168618941
ethyl 2-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168627585
N-[(2,3-dibromo-4,5-diethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618822
2-[2-chloro-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 168618271
N-[(2-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618803
ethyl 2-[5-chloro-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]propanoate
CID 168624696
ethyl 2-[2-[2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624590

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[5-chloro-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate (CID 168618891) is ethyl 2-[5-chloro-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-chloro-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[5-chloro-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1cc(Cl)c(C=NNc2nc(C)cs2)cc1OCC.
What is the InChIKey of ethyl 2-[5-chloro-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is HIRQYIMUTVQKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4S/c1-4-23-14-6-12(8-19-21-17-20-11(3)10-26-17)13(18)7-15(14)25-9-16(22)24-5-2/h6-8,10H,4-5,9H2,1-3H3,(H,20,21).
What are the key properties of ethyl 2-[5-chloro-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[5-chloro-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 397.88 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 168618891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).