[2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

C17H15N3O4S2 — CID 168575824

IUPAC[2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCCOc1cc(C=NN=C2NC(=O)CS2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C17H15N3O4S2/c1-2-23-13-8-11(9-18-20-17-19-15(21)10-26-17)5-6-12(13)24-16(22)14-4-3-7-25-14/h3-9H,2,10H2,1H3,(H,19,20,21)
InChIKeyTUEYSPSQQZUIMT-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.92
Rot. Bonds6

About [2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

[2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 168575824) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is [2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID168575824
Molecular FormulaC17H15N3O4S2
Molecular Weight389.46 g/mol
Exact Mass389.05
IUPAC Name[2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCCOc1cc(C=NN=C2NC(=O)CS2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C17H15N3O4S2/c1-2-23-13-8-11(9-18-20-17-19-15(21)10-26-17)5-6-12(13)24-16(22)14-4-3-7-25-14/h3-9H,2,10H2,1H3,(H,19,20,21)
InChIKeyTUEYSPSQQZUIMT-UHFFFAOYSA-N
XLogP2.92
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.92
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-[(Z)-(3-ethoxy-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136663997
[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate
CID 168575839
[2-methoxy-4-[(Z)-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate
CID 135905962
[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
CID 135457179
2-[2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 168575402
[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
(2Z)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135454338
[2-ethoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6883130
(2Z)-2-[(E)-(4-ethylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135800090
2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135399232
2-[2-ethoxy-6-iodo-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetamide
CID 168575493

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (CID 168575824) is [2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is CCOc1cc(C=NN=C2NC(=O)CS2)ccc1OC(=O)c1cccs1.
What is the InChIKey of [2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is TUEYSPSQQZUIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c1-2-23-13-8-11(9-18-20-17-19-15(21)10-26-17)5-6-12(13)24-16(22)14-4-3-7-25-14/h3-9H,2,10H2,1H3,(H,19,20,21).
What are the key properties of [2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
[2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 168575824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).