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

C19H19N5O3S — CID 135599819

IUPAC(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(/C=N/N=C2\NC(=O)C(Cc3ccccc3[N+](=O)[O-])S2)cc1
InChIInChI=1S/C19H19N5O3S/c1-23(2)15-9-7-13(8-10-15)12-20-22-19-21-18(25)17(28-19)11-14-5-3-4-6-16(14)24(26)27/h3-10,12,17H,11H2,1-2H3,(H,21,22,25)/b20-12+
InChIKeyHCMVSERXNMHDEM-UDWIEESQSA-N
MW397.46 g/mol
LogP2.83
Rot. Bonds6

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

(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 135599819) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is (2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID135599819
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(/C=N/N=C2\NC(=O)C(Cc3ccccc3[N+](=O)[O-])S2)cc1
InChIInChI=1S/C19H19N5O3S/c1-23(2)15-9-7-13(8-10-15)12-20-22-19-21-18(25)17(28-19)11-14-5-3-4-6-16(14)24(26)27/h3-10,12,17H,11H2,1-2H3,(H,21,22,25)/b20-12+
InChIKeyHCMVSERXNMHDEM-UDWIEESQSA-N
XLogP2.83
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
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

(2E)-2-[(E)-benzylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135798607
(2E,5S)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135577550
2-[(2-methylphenyl)methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135513498
(2E,5R)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135763917
(2E,5R)-5-[(2-methylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135554894
5-[(2-methylphenyl)methyl]-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135485158
2-(naphthalen-1-ylmethylidenehydrazinylidene)-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135467284
(2E,5S)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135763924
(2E,5S)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135780040
2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 137179848
(2E)-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-phenacyl-1,3-thiazolidin-4-one
CID 135907437
(2E,5S)-2-[(Z)-benzylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135851686

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one (CID 135599819) is (2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one is CN(C)c1ccc(/C=N/N=C2\NC(=O)C(Cc3ccccc3[N+](=O)[O-])S2)cc1.
What is the InChIKey of (2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is HCMVSERXNMHDEM-UDWIEESQSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-23(2)15-9-7-13(8-10-15)12-20-22-19-21-18(25)17(28-19)11-14-5-3-4-6-16(14)24(26)27/h3-10,12,17H,11H2,1-2H3,(H,21,22,25)/b20-12+.
What are the key properties of (2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 397.46 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135599819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).