ethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-chloro-2-methoxyphenoxy]propanoate

C16H19ClN4O4S — CID 168627650

IUPACethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-chloro-2-methoxyphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cc(Cl)c(C=NNc2nc(N)cs2)cc1OC
InChIInChI=1S/C16H19ClN4O4S/c1-4-24-15(22)9(2)25-13-6-11(17)10(5-12(13)23-3)7-19-21-16-20-14(18)8-26-16/h5-9H,4,18H2,1-3H3,(H,20,21)
InChIKeyFBZPXENRAQKYBH-UHFFFAOYSA-N
MW398.87 g/mol
LogP3.16
Rot. Bonds8

About ethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-chloro-2-methoxyphenoxy]propanoate

ethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-chloro-2-methoxyphenoxy]propanoate (PubChem CID 168627650) has the molecular formula C16H19ClN4O4S and a molecular weight of 398.87 g/mol. Its IUPAC name is ethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-chloro-2-methoxyphenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-chloro-2-methoxyphenoxy]propanoate
PubChem CID168627650
Molecular FormulaC16H19ClN4O4S
Molecular Weight398.87 g/mol
Exact Mass398.08
IUPAC Nameethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-chloro-2-methoxyphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cc(Cl)c(C=NNc2nc(N)cs2)cc1OC
InChIInChI=1S/C16H19ClN4O4S/c1-4-24-15(22)9(2)25-13-6-11(17)10(5-12(13)23-3)7-19-21-16-20-14(18)8-26-16/h5-9H,4,18H2,1-3H3,(H,20,21)
InChIKeyFBZPXENRAQKYBH-UHFFFAOYSA-N
XLogP3.16
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 53.16
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 ethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-chloro-2-methoxyphenoxy]propanoate with MolForge

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Related Compounds

ethyl 2-[5-chloro-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]propanoate
CID 168624696
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
2-N-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627558
ethyl 2-[2-[2-[(5-chloro-2-methoxy-4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625038
methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate
CID 168627654
2-N-[(4-butoxy-3-chloro-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627026
2-[5-chloro-2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 168624712
ethyl 2-[5-bromo-4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]propanoate
CID 168533353
ethyl 2-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168627585
[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate
CID 168627500
2-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627027

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-chloro-2-methoxyphenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-chloro-2-methoxyphenoxy]propanoate (CID 168627650) is ethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-chloro-2-methoxyphenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-chloro-2-methoxyphenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-chloro-2-methoxyphenoxy]propanoate is CCOC(=O)C(C)Oc1cc(Cl)c(C=NNc2nc(N)cs2)cc1OC.
What is the InChIKey of ethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-chloro-2-methoxyphenoxy]propanoate?
The InChIKey is FBZPXENRAQKYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O4S/c1-4-24-15(22)9(2)25-13-6-11(17)10(5-12(13)23-3)7-19-21-16-20-14(18)8-26-16/h5-9H,4,18H2,1-3H3,(H,20,21).
What are the key properties of ethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-chloro-2-methoxyphenoxy]propanoate?
ethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-chloro-2-methoxyphenoxy]propanoate has a molecular weight of 398.87 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-chloro-2-methoxyphenoxy]propanoate is sourced from PubChem (CID 168627650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).