[3-[(Z)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

C22H20N2O4S — CID 17018792

IUPAC[3-[(Z)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCc1ccc(OCC(=O)N/N=C\c2cccc(OC(=O)c3cccs3)c2)c(C)c1
InChIInChI=1S/C22H20N2O4S/c1-15-8-9-19(16(2)11-15)27-14-21(25)24-23-13-17-5-3-6-18(12-17)28-22(26)20-7-4-10-29-20/h3-13H,14H2,1-2H3,(H,24,25)/b23-13-
InChIKeyNPXPBWIHHPLWAT-QRVIBDJDSA-N
MW408.48 g/mol
LogP4.11
Rot. Bonds7

About [3-[(Z)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

[3-[(Z)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 17018792) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is [3-[(Z)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-[(Z)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID17018792
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name[3-[(Z)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCc1ccc(OCC(=O)N/N=C\c2cccc(OC(=O)c3cccs3)c2)c(C)c1
InChIInChI=1S/C22H20N2O4S/c1-15-8-9-19(16(2)11-15)27-14-21(25)24-23-13-17-5-3-6-18(12-17)28-22(26)20-7-4-10-29-20/h3-13H,14H2,1-2H3,(H,24,25)/b23-13-
InChIKeyNPXPBWIHHPLWAT-QRVIBDJDSA-N
XLogP4.11
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[3-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 71951683
[3-[(Z)-[[2-(2-ethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 28628603
[3-[(Z)-[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5453726
[2-ethoxy-4-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5340935
[4-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 71951686
2-(2,4-dimethylphenoxy)-N-[(3-fluorophenyl)methylideneamino]acetamide
CID 4981135
[3-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 7369655
[4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 41145124
[3-[[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
CID 71950797
[3-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 5338022
[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 4077360
[3-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 3730007

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [3-[(Z)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (CID 17018792) is [3-[(Z)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [3-[(Z)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [3-[(Z)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is Cc1ccc(OCC(=O)N/N=C\c2cccc(OC(=O)c3cccs3)c2)c(C)c1.
What is the InChIKey of [3-[(Z)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is NPXPBWIHHPLWAT-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-15-8-9-19(16(2)11-15)27-14-21(25)24-23-13-17-5-3-6-18(12-17)28-22(26)20-7-4-10-29-20/h3-13H,14H2,1-2H3,(H,24,25)/b23-13-.
What are the key properties of [3-[(Z)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
[3-[(Z)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 17018792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).