2-[(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one

C25H22N4O5S — CID 135469377

IUPAC2-[(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCOc1cc(C=NN=C2NC(=O)C(Cc3cccc([N+](=O)[O-])c3)S2)ccc1OCc1ccccc1
InChIInChI=1S/C25H22N4O5S/c1-33-22-13-19(10-11-21(22)34-16-17-6-3-2-4-7-17)15-26-28-25-27-24(30)23(35-25)14-18-8-5-9-20(12-18)29(31)32/h2-13,15,23H,14,16H2,1H3,(H,27,28,30)
InChIKeyZIIQYSZQXPMVBU-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.35
Rot. Bonds9

About 2-[(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one

2-[(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 135469377) has the molecular formula C25H22N4O5S and a molecular weight of 490.54 g/mol. Its IUPAC name is 2-[(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID135469377
Molecular FormulaC25H22N4O5S
Molecular Weight490.54 g/mol
Exact Mass490.13
IUPAC Name2-[(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCOc1cc(C=NN=C2NC(=O)C(Cc3cccc([N+](=O)[O-])c3)S2)ccc1OCc1ccccc1
InChIInChI=1S/C25H22N4O5S/c1-33-22-13-19(10-11-21(22)34-16-17-6-3-2-4-7-17)15-26-28-25-27-24(30)23(35-25)14-18-8-5-9-20(12-18)29(31)32/h2-13,15,23H,14,16H2,1H3,(H,27,28,30)
InChIKeyZIIQYSZQXPMVBU-UHFFFAOYSA-N
XLogP4.35
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.35
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'}

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Related Compounds

(2E)-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135711959
(2E)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one
CID 135759643
(2Z,5R)-2-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135958753
(2Z)-5-[(4-butylphenyl)methyl]-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135602835
(2E,5R)-5-benzyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135726164
(2E)-2-[(E)-(3-methylphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135478269
5-benzyl-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135464733
(2Z)-5-[(2-methoxyphenyl)methyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135421675
5-[(3-chlorophenyl)methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137221785
(2E,5R)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135763917
5-[(4-methoxyphenyl)methyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137179725
(2E)-5-[(3-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135853813

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one (CID 135469377) is 2-[(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one is COc1cc(C=NN=C2NC(=O)C(Cc3cccc([N+](=O)[O-])c3)S2)ccc1OCc1ccccc1.
What is the InChIKey of 2-[(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is ZIIQYSZQXPMVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5S/c1-33-22-13-19(10-11-21(22)34-16-17-6-3-2-4-7-17)15-26-28-25-27-24(30)23(35-25)14-18-8-5-9-20(12-18)29(31)32/h2-13,15,23H,14,16H2,1H3,(H,27,28,30).
What are the key properties of 2-[(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
2-[(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 490.54 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135469377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).