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

C21H21N5O3S — CID 135693067

IUPAC(2E,5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCN(CC)c1ccc(/C=C2/S/C(=N/N=C/c3ccc([N+](=O)[O-])cc3)NC2=O)cc1
InChIInChI=1S/C21H21N5O3S/c1-3-25(4-2)17-9-5-15(6-10-17)13-19-20(27)23-21(30-19)24-22-14-16-7-11-18(12-8-16)26(28)29/h5-14H,3-4H2,1-2H3,(H,23,24,27)/b19-13+,22-14+
InChIKeyQFEVRRWTBGDKIH-QTLAEQSKSA-N
MW423.50 g/mol
LogP4.03
Rot. Bonds7

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

(2E,5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135693067) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is (2E,5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135693067
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name(2E,5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCN(CC)c1ccc(/C=C2/S/C(=N/N=C/c3ccc([N+](=O)[O-])cc3)NC2=O)cc1
InChIInChI=1S/C21H21N5O3S/c1-3-25(4-2)17-9-5-15(6-10-17)13-19-20(27)23-21(30-19)24-22-14-16-7-11-18(12-8-16)26(28)29/h5-14H,3-4H2,1-2H3,(H,23,24,27)/b19-13+,22-14+
InChIKeyQFEVRRWTBGDKIH-QTLAEQSKSA-N
XLogP4.03
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165869
(5E)-5-[(4-nitrophenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137206884
(2E,5E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135824781
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137231536
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165818
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one
CID 137239593
2-[4-(diethylamino)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523312
(2E)-5-benzylidene-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135736425
2-[(2,4-dichlorophenyl)methylidenehydrazinylidene]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135460162
(2E,5E)-2-[(E)-(2,4-dichlorophenyl)methylidenehydrazinylidene]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135824799
5-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135486560
(5E)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137231562

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135693067) is (2E,5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCN(CC)c1ccc(/C=C2/S/C(=N/N=C/c3ccc([N+](=O)[O-])cc3)NC2=O)cc1.
What is the InChIKey of (2E,5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is QFEVRRWTBGDKIH-QTLAEQSKSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-3-25(4-2)17-9-5-15(6-10-17)13-19-20(27)23-21(30-19)24-22-14-16-7-11-18(12-8-16)26(28)29/h5-14H,3-4H2,1-2H3,(H,23,24,27)/b19-13+,22-14+.
What are the key properties of (2E,5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E,5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 423.50 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135693067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).