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

C19H17N5O4S — CID 135770115

IUPACN-(4-methylphenyl)-2-[(2E)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCc1ccc(NC(=O)CC2S/C(=N/N=C/c3cccc([N+](=O)[O-])c3)NC2=O)cc1
InChIInChI=1S/C19H17N5O4S/c1-12-5-7-14(8-6-12)21-17(25)10-16-18(26)22-19(29-16)23-20-11-13-3-2-4-15(9-13)24(27)28/h2-9,11,16H,10H2,1H3,(H,21,25)(H,22,23,26)/b20-11+
InChIKeyNFOURKMAJNEGJM-RGVLZGJSSA-N
MW411.44 g/mol
LogP2.85
Rot. Bonds6

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

N-(4-methylphenyl)-2-[(2E)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 135770115) has the molecular formula C19H17N5O4S and a molecular weight of 411.44 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[(2E)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[(2E)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
PubChem CID135770115
Molecular FormulaC19H17N5O4S
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC NameN-(4-methylphenyl)-2-[(2E)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCc1ccc(NC(=O)CC2S/C(=N/N=C/c3cccc([N+](=O)[O-])c3)NC2=O)cc1
InChIInChI=1S/C19H17N5O4S/c1-12-5-7-14(8-6-12)21-17(25)10-16-18(26)22-19(29-16)23-20-11-13-3-2-4-15(9-13)24(27)28/h2-9,11,16H,10H2,1H3,(H,21,25)(H,22,23,26)/b20-11+
InChIKeyNFOURKMAJNEGJM-RGVLZGJSSA-N
XLogP2.85
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.85
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
2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-nitrophenyl)acetamide
CID 135489616
2-[(2E)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135853897
2-[(5R)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136802157
2-[(2Z,5R)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135891066
ethyl 4-[[2-[(2E)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135706997
2-[(2Z,5R)-2-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 136802949
(2E)-5-[(3-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135853813
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 136772072
2-[(2E)-2-[(E)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 135500801
2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 135479067
(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135762149

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[(2E)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(4-methylphenyl)-2-[(2E)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 135770115) is N-(4-methylphenyl)-2-[(2E)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[(2E)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[(2E)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide is Cc1ccc(NC(=O)CC2S/C(=N/N=C/c3cccc([N+](=O)[O-])c3)NC2=O)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[(2E)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is NFOURKMAJNEGJM-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H17N5O4S/c1-12-5-7-14(8-6-12)21-17(25)10-16-18(26)22-19(29-16)23-20-11-13-3-2-4-15(9-13)24(27)28/h2-9,11,16H,10H2,1H3,(H,21,25)(H,22,23,26)/b20-11+.
What are the key properties of N-(4-methylphenyl)-2-[(2E)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
N-(4-methylphenyl)-2-[(2E)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 411.44 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[(2E)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 135770115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).