2-(naphthalen-1-ylmethylidenehydrazinylidene)-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one

C21H16N4O3S — CID 135467284

IUPAC2-(naphthalen-1-ylmethylidenehydrazinylidene)-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESO=C1NC(=NN=Cc2cccc3ccccc23)SC1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H16N4O3S/c26-20-19(12-15-7-2-4-11-18(15)25(27)28)29-21(23-20)24-22-13-16-9-5-8-14-6-1-3-10-17(14)16/h1-11,13,19H,12H2,(H,23,24,26)
InChIKeyUWXMDPPQTRITEM-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.91
Rot. Bonds5

About 2-(naphthalen-1-ylmethylidenehydrazinylidene)-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one

2-(naphthalen-1-ylmethylidenehydrazinylidene)-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 135467284) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-(naphthalen-1-ylmethylidenehydrazinylidene)-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(naphthalen-1-ylmethylidenehydrazinylidene)-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID135467284
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Name2-(naphthalen-1-ylmethylidenehydrazinylidene)-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESO=C1NC(=NN=Cc2cccc3ccccc23)SC1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H16N4O3S/c26-20-19(12-15-7-2-4-11-18(15)25(27)28)29-21(23-20)24-22-13-16-9-5-8-14-6-1-3-10-17(14)16/h1-11,13,19H,12H2,(H,23,24,26)
InChIKeyUWXMDPPQTRITEM-UHFFFAOYSA-N
XLogP3.91
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,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)-2-[(E)-benzylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135798607
(2E,5S)-5-[(2-methylphenyl)methyl]-2-[(Z)-naphthalen-1-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135780022
(2E)-2-[(E)-naphthalen-1-ylmethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135478270
(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135599819
5-ethyl-2-(naphthalen-1-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 135447174
2-[(2-chlorophenyl)methylidenehydrazinylidene]-5-[(2,3-dichlorophenyl)methyl]-1,3-thiazolidin-4-one
CID 135475002
(2E,5R)-5-[(2-methylphenyl)methyl]-2-[(2-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135856621
(2E,5S)-5-[(2,3-dichlorophenyl)methyl]-2-[(Z)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135878945
(2E,5S)-2-[(Z)-[(6S)-6-methylcyclohexa-2,4-dien-1-ylidene]hydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135847353
(2E,5R)-5-[(2-methylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135554894

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-1-ylmethylidenehydrazinylidene)-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(naphthalen-1-ylmethylidenehydrazinylidene)-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one (CID 135467284) is 2-(naphthalen-1-ylmethylidenehydrazinylidene)-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(naphthalen-1-ylmethylidenehydrazinylidene)-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(naphthalen-1-ylmethylidenehydrazinylidene)-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one is O=C1NC(=NN=Cc2cccc3ccccc23)SC1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(naphthalen-1-ylmethylidenehydrazinylidene)-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is UWXMDPPQTRITEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c26-20-19(12-15-7-2-4-11-18(15)25(27)28)29-21(23-20)24-22-13-16-9-5-8-14-6-1-3-10-17(14)16/h1-11,13,19H,12H2,(H,23,24,26).
What are the key properties of 2-(naphthalen-1-ylmethylidenehydrazinylidene)-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
2-(naphthalen-1-ylmethylidenehydrazinylidene)-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 404.45 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-1-ylmethylidenehydrazinylidene)-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135467284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).