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

C19H18N4O3S — CID 168628086

IUPACmethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-2-phenylacetate
SMILESCOC(=O)C(Oc1ccc(C=NNc2nc(N)cs2)cc1)c1ccccc1
InChIInChI=1S/C19H18N4O3S/c1-25-18(24)17(14-5-3-2-4-6-14)26-15-9-7-13(8-10-15)11-21-23-19-22-16(20)12-27-19/h2-12,17H,20H2,1H3,(H,22,23)
InChIKeyWSAURBZWSRESQH-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.46
Rot. Bonds7

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

methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-2-phenylacetate (PubChem CID 168628086) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-2-phenylacetate
PubChem CID168628086
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Namemethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-2-phenylacetate
SMILESCOC(=O)C(Oc1ccc(C=NNc2nc(N)cs2)cc1)c1ccccc1
InChIInChI=1S/C19H18N4O3S/c1-25-18(24)17(14-5-3-2-4-6-14)26-15-9-7-13(8-10-15)11-21-23-19-22-16(20)12-27-19/h2-12,17H,20H2,1H3,(H,22,23)
InChIKeyWSAURBZWSRESQH-UHFFFAOYSA-N
XLogP3.46
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.46
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'}

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Related Compounds

2-N-[(4-butan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625847
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
CID 168625512
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-N-methylbenzamide
CID 168626559
4-phenyl-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 27273511
[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 168627267
2-N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625936
2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-methoxybenzoic acid
CID 168626449
2-methoxy-2-phenyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 6081951
2-N-[(4-decoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625760
2-N-[(3-butan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627054
2-[5-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid
CID 168625134
2-[3-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propyl]isoindole-1,3-dione
CID 168628046

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-2-phenylacetate?
The IUPAC name of methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-2-phenylacetate (CID 168628086) is methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-2-phenylacetate?
The canonical SMILES for methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-2-phenylacetate is COC(=O)C(Oc1ccc(C=NNc2nc(N)cs2)cc1)c1ccccc1.
What is the InChIKey of methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-2-phenylacetate?
The InChIKey is WSAURBZWSRESQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-25-18(24)17(14-5-3-2-4-6-14)26-15-9-7-13(8-10-15)11-21-23-19-22-16(20)12-27-19/h2-12,17H,20H2,1H3,(H,22,23).
What are the key properties of methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-2-phenylacetate?
methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-2-phenylacetate has a molecular weight of 382.45 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-2-phenylacetate is sourced from PubChem (CID 168628086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).