[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2-methylpropanoate

C16H20N4O3S — CID 168625600

IUPAC[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2-methylpropanoate
SMILESCCOc1cc(C=NNc2nc(N)cs2)ccc1OC(=O)C(C)C
InChIInChI=1S/C16H20N4O3S/c1-4-22-13-7-11(5-6-12(13)23-15(21)10(2)3)8-18-20-16-19-14(17)9-24-16/h5-10H,4,17H2,1-3H3,(H,19,20)
InChIKeyIYFMAULMQZYVGP-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.13
Rot. Bonds7

About [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2-methylpropanoate

[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2-methylpropanoate (PubChem CID 168625600) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2-methylpropanoate
PubChem CID168625600
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2-methylpropanoate
SMILESCCOc1cc(C=NNc2nc(N)cs2)ccc1OC(=O)C(C)C
InChIInChI=1S/C16H20N4O3S/c1-4-22-13-7-11(5-6-12(13)23-15(21)10(2)3)8-18-20-16-19-14(17)9-24-16/h5-10H,4,17H2,1-3H3,(H,19,20)
InChIKeyIYFMAULMQZYVGP-UHFFFAOYSA-N
XLogP3.13
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.13
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-N-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627055
ethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 168626970
2-N-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627439
ethyl 2-[2-[2-[[3-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624372
[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 168627267
[2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 168624328
[2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate
CID 168578714
2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-chlorophenoxy]acetamide
CID 168627035
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxy-6-prop-2-enylphenol
CID 168626655
2-N-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626633
ethyl 2-[2-[2-[[4-ethoxy-3-(hydroxymethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624521
2-N-[(3-chloro-4-propoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626909

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2-methylpropanoate?
The IUPAC name of [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2-methylpropanoate (CID 168625600) is [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2-methylpropanoate?
The canonical SMILES for [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2-methylpropanoate is CCOc1cc(C=NNc2nc(N)cs2)ccc1OC(=O)C(C)C.
What is the InChIKey of [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2-methylpropanoate?
The InChIKey is IYFMAULMQZYVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-4-22-13-7-11(5-6-12(13)23-15(21)10(2)3)8-18-20-16-19-14(17)9-24-16/h5-10H,4,17H2,1-3H3,(H,19,20).
What are the key properties of [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2-methylpropanoate?
[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2-methylpropanoate has a molecular weight of 348.43 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2-methylpropanoate is sourced from PubChem (CID 168625600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).