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

C21H29N5O4S — CID 135815626

IUPAC2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide
SMILESCCCCCCCCNC(=O)CC1S/C(=N/N=C(C)c2ccc([N+](=O)[O-])cc2)NC1=O
InChIInChI=1S/C21H29N5O4S/c1-3-4-5-6-7-8-13-22-19(27)14-18-20(28)23-21(31-18)25-24-15(2)16-9-11-17(12-10-16)26(29)30/h9-12,18H,3-8,13-14H2,1-2H3,(H,22,27)(H,23,25,28)
InChIKeyYFQDAEVSSGYGMF-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.77
Rot. Bonds12

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

2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide (PubChem CID 135815626) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide.

Molecular Properties

Compound Name2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide
PubChem CID135815626
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Name2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide
SMILESCCCCCCCCNC(=O)CC1S/C(=N/N=C(C)c2ccc([N+](=O)[O-])cc2)NC1=O
InChIInChI=1S/C21H29N5O4S/c1-3-4-5-6-7-8-13-22-19(27)14-18-20(28)23-21(31-18)25-24-15(2)16-9-11-17(12-10-16)26(29)30/h9-12,18H,3-8,13-14H2,1-2H3,(H,22,27)(H,23,25,28)
InChIKeyYFQDAEVSSGYGMF-UHFFFAOYSA-N
XLogP3.77
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

2-[(2Z)-2-[(E)-1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide
CID 135589078
2-[(2E)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide
CID 135587811
2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135665542
(2E)-2-[(E)-1-(4-nitrophenyl)ethylidenehydrazinylidene]-5-phenacyl-1,3-thiazolidin-4-one
CID 135706868
N-(3-chloro-4-methylphenyl)-2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135667453
N-(2,3-dimethylphenyl)-2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135794699
N-ethyl-2-[4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 172942517
N-ethyl-2-[(5R)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 137085060
N-(2,3-dichlorophenyl)-2-[2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135543418
2-[(2Z,5R)-4-oxo-2-[(Z)-1-(4-propoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate
CID 135611303
2-[2-(3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide
CID 136914396
2-[(2E,5S)-2-[(Z)-1-(3-acetamidophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-ethylacetamide
CID 135659652

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide?
The IUPAC name of 2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide (CID 135815626) is 2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide.
What is the SMILES notation for 2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide?
The canonical SMILES for 2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide is CCCCCCCCNC(=O)CC1S/C(=N/N=C(C)c2ccc([N+](=O)[O-])cc2)NC1=O.
What is the InChIKey of 2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide?
The InChIKey is YFQDAEVSSGYGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-3-4-5-6-7-8-13-22-19(27)14-18-20(28)23-21(31-18)25-24-15(2)16-9-11-17(12-10-16)26(29)30/h9-12,18H,3-8,13-14H2,1-2H3,(H,22,27)(H,23,25,28).
What are the key properties of 2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide?
2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide has a molecular weight of 447.56 g/mol, XLogP of 3.77, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-octylacetamide is sourced from PubChem (CID 135815626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).