[3-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

C21H17N3O6S — CID 71951683

IUPAC[3-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCc1ccc(OCC(=O)NN=Cc2cccc(OC(=O)c3cccs3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H17N3O6S/c1-14-7-8-18(17(10-14)24(27)28)29-13-20(25)23-22-12-15-4-2-5-16(11-15)30-21(26)19-6-3-9-31-19/h2-12H,13H2,1H3,(H,23,25)
InChIKeyPXUNZCSJABPXPU-UHFFFAOYSA-N
MW439.45 g/mol
LogP3.71
Rot. Bonds8

About [3-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

[3-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 71951683) has the molecular formula C21H17N3O6S and a molecular weight of 439.45 g/mol. Its IUPAC name is [3-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID71951683
Molecular FormulaC21H17N3O6S
Molecular Weight439.45 g/mol
Exact Mass439.08
IUPAC Name[3-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCc1ccc(OCC(=O)NN=Cc2cccc(OC(=O)c3cccs3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H17N3O6S/c1-14-7-8-18(17(10-14)24(27)28)29-13-20(25)23-22-12-15-4-2-5-16(11-15)30-21(26)19-6-3-9-31-19/h2-12H,13H2,1H3,(H,23,25)
InChIKeyPXUNZCSJABPXPU-UHFFFAOYSA-N
XLogP3.71
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

[4-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 71951686
[3-[(Z)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 17018792
[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
[2-methoxy-4-[(Z)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 41031518
[3-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 5129219
N-[(Z)-(3-iodo-4-methoxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 41301188
[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1238281
2-(4-methyl-2-nitrophenoxy)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 41031515
[3-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 7369655
2-(4-methyl-2-nitrophenoxy)-N-(naphthalen-1-ylmethylideneamino)acetamide
CID 1245758

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [3-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (CID 71951683) is [3-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [3-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [3-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is Cc1ccc(OCC(=O)NN=Cc2cccc(OC(=O)c3cccs3)c2)c([N+](=O)[O-])c1.
What is the InChIKey of [3-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is PXUNZCSJABPXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6S/c1-14-7-8-18(17(10-14)24(27)28)29-13-20(25)23-22-12-15-4-2-5-16(11-15)30-21(26)19-6-3-9-31-19/h2-12H,13H2,1H3,(H,23,25).
What are the key properties of [3-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
[3-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 439.45 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 71951683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).