3-[(4-ethoxyphenyl)methyl]-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C19H18N4O4S — CID 1420863

IUPAC3-[(4-ethoxyphenyl)methyl]-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCOc1ccc(CN2C(=O)CSC2=NN=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H18N4O4S/c1-2-27-17-9-5-15(6-10-17)12-22-18(24)13-28-19(22)21-20-11-14-3-7-16(8-4-14)23(25)26/h3-11H,2,12-13H2,1H3
InChIKeyPUODOJOAJNIYBC-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.46
Rot. Bonds7

About 3-[(4-ethoxyphenyl)methyl]-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

3-[(4-ethoxyphenyl)methyl]-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 1420863) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 3-[(4-ethoxyphenyl)methyl]-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(4-ethoxyphenyl)methyl]-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID1420863
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name3-[(4-ethoxyphenyl)methyl]-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCOc1ccc(CN2C(=O)CSC2=NN=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H18N4O4S/c1-2-27-17-9-5-15(6-10-17)12-22-18(24)13-28-19(22)21-20-11-14-3-7-16(8-4-14)23(25)26/h3-11H,2,12-13H2,1H3
InChIKeyPUODOJOAJNIYBC-UHFFFAOYSA-N
XLogP3.46
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 1422805
(2Z)-3-[(4-ethoxyphenyl)methyl]-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135699720
(2Z)-3-[(4-nitrophenyl)methyl]-2-(pentan-3-ylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 127039380
5-[(4-ethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4073795
(2E)-3-benzyl-2-[(E)-benzylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 6886864
3-tert-butyl-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 4176872
(2Z)-2-[(E)-1-cyclohexylethylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 127039840
N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitroaniline
CID 5332551
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 5418193
2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137184938
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-3-yl]oxane-2-carboxylate
CID 101072225
1-(4-ethoxyphenyl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 3904507

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyphenyl)methyl]-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(4-ethoxyphenyl)methyl]-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 1420863) is 3-[(4-ethoxyphenyl)methyl]-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(4-ethoxyphenyl)methyl]-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(4-ethoxyphenyl)methyl]-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCOc1ccc(CN2C(=O)CSC2=NN=Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-[(4-ethoxyphenyl)methyl]-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is PUODOJOAJNIYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-2-27-17-9-5-15(6-10-17)12-22-18(24)13-28-19(22)21-20-11-14-3-7-16(8-4-14)23(25)26/h3-11H,2,12-13H2,1H3.
What are the key properties of 3-[(4-ethoxyphenyl)methyl]-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
3-[(4-ethoxyphenyl)methyl]-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 398.44 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxyphenyl)methyl]-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 1420863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).