[2-ethoxy-4-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

C25H21N3O5S — CID 4230419

IUPAC[2-ethoxy-4-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCCOc1cc(C=NNC(=O)c2c(-c3ccccc3)noc2C)ccc1OC(=O)c1cccs1
InChIInChI=1S/C25H21N3O5S/c1-3-31-20-14-17(11-12-19(20)32-25(30)21-10-7-13-34-21)15-26-27-24(29)22-16(2)33-28-23(22)18-8-5-4-6-9-18/h4-15H,3H2,1-2H3,(H,27,29)
InChIKeyWQYNWOXCDDTOCG-UHFFFAOYSA-N
MW475.53 g/mol
LogP5.09
Rot. Bonds8

About [2-ethoxy-4-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

[2-ethoxy-4-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 4230419) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is [2-ethoxy-4-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-ethoxy-4-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID4230419
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Name[2-ethoxy-4-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCCOc1cc(C=NNC(=O)c2c(-c3ccccc3)noc2C)ccc1OC(=O)c1cccs1
InChIInChI=1S/C25H21N3O5S/c1-3-31-20-14-17(11-12-19(20)32-25(30)21-10-7-13-34-21)15-26-27-24(29)22-16(2)33-28-23(22)18-8-5-4-6-9-18/h4-15H,3H2,1-2H3,(H,27,29)
InChIKeyWQYNWOXCDDTOCG-UHFFFAOYSA-N
XLogP5.09
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-ethoxy-4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate
CID 5340882
[2-ethoxy-4-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 11837865
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 6874526
[2-ethoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6883130
[2-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 3128062
[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
CID 5097372
N-[(2-ethoxynaphthalen-1-yl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 3309673
[2-ethoxy-4-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5340935
N-[(3-iodo-4-methoxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 4143454
[2-ethoxy-4-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 41285226
[4-[(Z)-[[2-[(2,2-diphenylacetyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
CID 6065644
[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6910086

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [2-ethoxy-4-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (CID 4230419) is [2-ethoxy-4-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-ethoxy-4-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [2-ethoxy-4-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is CCOc1cc(C=NNC(=O)c2c(-c3ccccc3)noc2C)ccc1OC(=O)c1cccs1.
What is the InChIKey of [2-ethoxy-4-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is WQYNWOXCDDTOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-3-31-20-14-17(11-12-19(20)32-25(30)21-10-7-13-34-21)15-26-27-24(29)22-16(2)33-28-23(22)18-8-5-4-6-9-18/h4-15H,3H2,1-2H3,(H,27,29).
What are the key properties of [2-ethoxy-4-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
[2-ethoxy-4-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 475.53 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 4230419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).