N-(2,3-dimethylphenyl)-2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide

C21H21N5O4S — CID 135794699

IUPACN-(2,3-dimethylphenyl)-2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCC(=N/N=C1\NC(=O)C(CC(=O)Nc2cccc(C)c2C)S1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21N5O4S/c1-12-5-4-6-17(13(12)2)22-19(27)11-18-20(28)23-21(31-18)25-24-14(3)15-7-9-16(10-8-15)26(29)30/h4-10,18H,11H2,1-3H3,(H,22,27)(H,23,25,28)
InChIKeyWINCUZJWUOCWON-UHFFFAOYSA-N
MW439.50 g/mol
LogP3.55
Rot. Bonds6

About N-(2,3-dimethylphenyl)-2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-(2,3-dimethylphenyl)-2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 135794699) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
PubChem CID135794699
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC NameN-(2,3-dimethylphenyl)-2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCC(=N/N=C1\NC(=O)C(CC(=O)Nc2cccc(C)c2C)S1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21N5O4S/c1-12-5-4-6-17(13(12)2)22-19(27)11-18-20(28)23-21(31-18)25-24-14(3)15-7-9-16(10-8-15)26(29)30/h4-10,18H,11H2,1-3H3,(H,22,27)(H,23,25,28)
InChIKeyWINCUZJWUOCWON-UHFFFAOYSA-N
XLogP3.55
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
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

N-(2,3-dimethylphenyl)-2-[(2E,5R)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135828395
N-(2,3-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135828396
N-(2,3-dimethylphenyl)-2-[(5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 137054739
2-[(2E)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide
CID 135667456
2-[(2E,5R)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide
CID 135934467
N-(2,3-dichlorophenyl)-2-[2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135543418
2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135665542
N-(3-chloro-4-methylphenyl)-2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135667453
(2E)-2-[(E)-1-(4-nitrophenyl)ethylidenehydrazinylidene]-5-phenacyl-1,3-thiazolidin-4-one
CID 135706868
2-[(2Z)-2-[(E)-1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide
CID 135589078
2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide
CID 135815626
N-(2-methoxyphenyl)-2-[(2E,5S)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135779978

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 135794699) is N-(2,3-dimethylphenyl)-2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide is CC(=N/N=C1\NC(=O)C(CC(=O)Nc2cccc(C)c2C)S1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is WINCUZJWUOCWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-12-5-4-6-17(13(12)2)22-19(27)11-18-20(28)23-21(31-18)25-24-14(3)15-7-9-16(10-8-15)26(29)30/h4-10,18H,11H2,1-3H3,(H,22,27)(H,23,25,28).
What are the key properties of N-(2,3-dimethylphenyl)-2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
N-(2,3-dimethylphenyl)-2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 439.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 135794699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).