2-(2-benzylphenoxy)-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]acetohydrazide

C22H20N4O2S — CID 8811671

IUPAC2-(2-benzylphenoxy)-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]acetohydrazide
SMILESCc1csc(/C(C#N)=C/NNC(=O)COc2ccccc2Cc2ccccc2)n1
InChIInChI=1S/C22H20N4O2S/c1-16-15-29-22(25-16)19(12-23)13-24-26-21(27)14-28-20-10-6-5-9-18(20)11-17-7-3-2-4-8-17/h2-10,13,15,24H,11,14H2,1H3,(H,26,27)/b19-13+
InChIKeyNQMRMEWELAHLHQ-CPNJWEJPSA-N
MW404.50 g/mol
LogP3.61
Rot. Bonds8

About 2-(2-benzylphenoxy)-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]acetohydrazide

2-(2-benzylphenoxy)-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]acetohydrazide (PubChem CID 8811671) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-(2-benzylphenoxy)-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]acetohydrazide.

Molecular Properties

Compound Name2-(2-benzylphenoxy)-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]acetohydrazide
PubChem CID8811671
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name2-(2-benzylphenoxy)-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]acetohydrazide
SMILESCc1csc(/C(C#N)=C/NNC(=O)COc2ccccc2Cc2ccccc2)n1
InChIInChI=1S/C22H20N4O2S/c1-16-15-29-22(25-16)19(12-23)13-24-26-21(27)14-28-20-10-6-5-9-18(20)11-17-7-3-2-4-8-17/h2-10,13,15,24H,11,14H2,1H3,(H,26,27)/b19-13+
InChIKeyNQMRMEWELAHLHQ-CPNJWEJPSA-N
XLogP3.61
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-2-(3,4-dimethylphenoxy)acetohydrazide
CID 8811709
N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-3-(dimethylamino)propanehydrazide
CID 8812404
(E)-3-(2-ethylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811777
N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetohydrazide
CID 8812406
(E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811112
2-(2-benzylphenoxy)-N-methylacetamide
CID 7661700
4-tert-butyl-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]benzohydrazide
CID 8811780
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-benzylphenoxy)acetate
CID 40984805
N'-[2-(2-benzylphenoxy)acetyl]pentanehydrazide
CID 27225929
N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-2-(2-oxoazepan-1-yl)acetohydrazide
CID 8812614
N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-3-methyl-4-oxophthalazine-1-carbohydrazide
CID 8811876
2-(2-benzylphenoxy)-N-(2-methylpropyl)acetamide
CID 112779271

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylphenoxy)-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]acetohydrazide?
The IUPAC name of 2-(2-benzylphenoxy)-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]acetohydrazide (CID 8811671) is 2-(2-benzylphenoxy)-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]acetohydrazide.
What is the SMILES notation for 2-(2-benzylphenoxy)-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]acetohydrazide?
The canonical SMILES for 2-(2-benzylphenoxy)-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]acetohydrazide is Cc1csc(/C(C#N)=C/NNC(=O)COc2ccccc2Cc2ccccc2)n1.
What is the InChIKey of 2-(2-benzylphenoxy)-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]acetohydrazide?
The InChIKey is NQMRMEWELAHLHQ-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-16-15-29-22(25-16)19(12-23)13-24-26-21(27)14-28-20-10-6-5-9-18(20)11-17-7-3-2-4-8-17/h2-10,13,15,24H,11,14H2,1H3,(H,26,27)/b19-13+.
What are the key properties of 2-(2-benzylphenoxy)-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]acetohydrazide?
2-(2-benzylphenoxy)-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]acetohydrazide has a molecular weight of 404.50 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylphenoxy)-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]acetohydrazide is sourced from PubChem (CID 8811671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).