methyl 2-[[2-[2-methoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate

C22H22N4O5S — CID 168618935

IUPACmethyl 2-[[2-[2-methoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COc1ccc(C=NNc2nc(C)cs2)cc1OC
InChIInChI=1S/C22H22N4O5S/c1-14-13-32-22(24-14)26-23-11-15-8-9-18(19(10-15)29-2)31-12-20(27)25-17-7-5-4-6-16(17)21(28)30-3/h4-11,13H,12H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyJQOIMEUPMVQXAC-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.71
Rot. Bonds9

About methyl 2-[[2-[2-methoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate

methyl 2-[[2-[2-methoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate (PubChem CID 168618935) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is methyl 2-[[2-[2-methoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-methoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
PubChem CID168618935
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Namemethyl 2-[[2-[2-methoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COc1ccc(C=NNc2nc(C)cs2)cc1OC
InChIInChI=1S/C22H22N4O5S/c1-14-13-32-22(24-14)26-23-11-15-8-9-18(19(10-15)29-2)31-12-20(27)25-17-7-5-4-6-16(17)21(28)30-3/h4-11,13H,12H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyJQOIMEUPMVQXAC-UHFFFAOYSA-N
XLogP3.71
TPSA111.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.71
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-[[2-[2-methoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[2-[2-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate
CID 169383486
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-methoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide
CID 168618922
N-(2-chlorophenyl)-2-[2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide
CID 168579384
N-(2-methoxyphenyl)-2-[2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide
CID 168618861
2-[2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 168579493
2-[4-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126020516
N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 40548174
[2-methoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate
CID 168616854
2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 168626539
2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 168627659
N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617952
ethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 168626970

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-methoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[2-methoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate (CID 168618935) is methyl 2-[[2-[2-methoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[2-methoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[2-methoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)COc1ccc(C=NNc2nc(C)cs2)cc1OC.
What is the InChIKey of methyl 2-[[2-[2-methoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate?
The InChIKey is JQOIMEUPMVQXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-14-13-32-22(24-14)26-23-11-15-8-9-18(19(10-15)29-2)31-12-20(27)25-17-7-5-4-6-16(17)21(28)30-3/h4-11,13H,12H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of methyl 2-[[2-[2-methoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate?
methyl 2-[[2-[2-methoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate has a molecular weight of 454.51 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-methoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 168618935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).