5-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C18H14N4O4S — CID 135486560

IUPAC5-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=C2SC(=NN=Cc3cccc([N+](=O)[O-])c3)NC2=O)cc1
InChIInChI=1S/C18H14N4O4S/c1-26-15-7-5-12(6-8-15)10-16-17(23)20-18(27-16)21-19-11-13-3-2-4-14(9-13)22(24)25/h2-11H,1H3,(H,20,21,23)
InChIKeyIRDLQMZCIKTALE-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.20
Rot. Bonds5

About 5-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

5-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135486560) has the molecular formula C18H14N4O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135486560
Molecular FormulaC18H14N4O4S
Molecular Weight382.40 g/mol
Exact Mass382.07
IUPAC Name5-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=C2SC(=NN=Cc3cccc([N+](=O)[O-])c3)NC2=O)cc1
InChIInChI=1S/C18H14N4O4S/c1-26-15-7-5-12(6-8-15)10-16-17(23)20-18(27-16)21-19-11-13-3-2-4-14(9-13)22(24)25/h2-11H,1H3,(H,20,21,23)
InChIKeyIRDLQMZCIKTALE-UHFFFAOYSA-N
XLogP3.20
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

(5E)-5-[(4-nitrophenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137206884
(5E)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137231562
(2E,5E)-5-[(4-methoxyphenyl)methylidene]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135505964
(5Z)-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135676545
(2E,5E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135824781
(2E,5Z)-5-[(2-fluorophenyl)methylidene]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135799273
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-[(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137206972
(5E)-5-benzylidene-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137206991
5-[(4-methoxyphenyl)methylidene]-2-[(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135439252
5-[(4-methoxyphenyl)methyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137179725
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137207064
(2E,5E)-5-[(2,4-dimethoxyphenyl)methylidene]-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135531577

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135486560) is 5-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is COc1ccc(C=C2SC(=NN=Cc3cccc([N+](=O)[O-])c3)NC2=O)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is IRDLQMZCIKTALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4S/c1-26-15-7-5-12(6-8-15)10-16-17(23)20-18(27-16)21-19-11-13-3-2-4-14(9-13)22(24)25/h2-11H,1H3,(H,20,21,23).
What are the key properties of 5-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
5-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 382.40 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135486560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).