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

C18H15N5O4S — CID 135489616

IUPAC2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-nitrophenyl)acetamide
SMILESO=C(CC1SC(=NN=Cc2ccccc2)NC1=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N5O4S/c24-16(20-13-6-8-14(9-7-13)23(26)27)10-15-17(25)21-18(28-15)22-19-11-12-4-2-1-3-5-12/h1-9,11,15H,10H2,(H,20,24)(H,21,22,25)
InChIKeyXSIRYNFJFLSPRN-UHFFFAOYSA-N
MW397.42 g/mol
LogP2.55
Rot. Bonds6

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

2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-nitrophenyl)acetamide (PubChem CID 135489616) has the molecular formula C18H15N5O4S and a molecular weight of 397.42 g/mol. Its IUPAC name is 2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-nitrophenyl)acetamide
PubChem CID135489616
Molecular FormulaC18H15N5O4S
Molecular Weight397.42 g/mol
Exact Mass397.08
IUPAC Name2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-nitrophenyl)acetamide
SMILESO=C(CC1SC(=NN=Cc2ccccc2)NC1=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N5O4S/c24-16(20-13-6-8-14(9-7-13)23(26)27)10-15-17(25)21-18(28-15)22-19-11-12-4-2-1-3-5-12/h1-9,11,15H,10H2,(H,20,24)(H,21,22,25)
InChIKeyXSIRYNFJFLSPRN-UHFFFAOYSA-N
XLogP2.55
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 52.55
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

2-[(2E,5S)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135852085
N-(4-nitrophenyl)-2-[(2Z)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 155553599
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 136772072
N-(4-methylphenyl)-2-[(2E)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135770115
ethyl 4-[[2-[(2E)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135706997
N-(4-acetylphenyl)-2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135457282
2-[2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 172983981
2-[(2E)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135698438
2-[(2E,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(3,4-dichlorophenyl)acetamide
CID 136769028
2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135665542
2-[(2E,5S)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135830969
2,3-dimethoxy-6-[(Z)-[(E)-[5-[2-(4-nitroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoic acid
CID 135707028

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-nitrophenyl)acetamide (CID 135489616) is 2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-nitrophenyl)acetamide is O=C(CC1SC(=NN=Cc2ccccc2)NC1=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-nitrophenyl)acetamide?
The InChIKey is XSIRYNFJFLSPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4S/c24-16(20-13-6-8-14(9-7-13)23(26)27)10-15-17(25)21-18(28-15)22-19-11-12-4-2-1-3-5-12/h1-9,11,15H,10H2,(H,20,24)(H,21,22,25).
What are the key properties of 2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-nitrophenyl)acetamide?
2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-nitrophenyl)acetamide has a molecular weight of 397.42 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 135489616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).