(2E,5R)-5-benzyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C17H14N4O3S — CID 135726164

IUPAC(2E,5R)-5-benzyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\N=C/c2cccc([N+](=O)[O-])c2)S[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H14N4O3S/c22-16-15(10-12-5-2-1-3-6-12)25-17(19-16)20-18-11-13-7-4-8-14(9-13)21(23)24/h1-9,11,15H,10H2,(H,19,20,22)/b18-11-/t15-/m1/s1
InChIKeyVGHUZGIDDKPWLU-JQFNYASXSA-N
MW354.39 g/mol
LogP2.76
Rot. Bonds5

About (2E,5R)-5-benzyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E,5R)-5-benzyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135726164) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is (2E,5R)-5-benzyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5R)-5-benzyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135726164
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name(2E,5R)-5-benzyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\N=C/c2cccc([N+](=O)[O-])c2)S[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H14N4O3S/c22-16-15(10-12-5-2-1-3-6-12)25-17(19-16)20-18-11-13-7-4-8-14(9-13)21(23)24/h1-9,11,15H,10H2,(H,19,20,22)/b18-11-/t15-/m1/s1
InChIKeyVGHUZGIDDKPWLU-JQFNYASXSA-N
XLogP2.76
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.76
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)-5-[(4-bromophenyl)methyl]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135659589
(2E)-5-[(3-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135853813
5-[(4-methoxyphenyl)methyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137179725
(2E)-2-[(E)-(3-methylphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135478269
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
2-[(2E)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135853897
(2E,5R)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-prop-2-enyl-1,3-thiazolidin-4-one
CID 135688637
(2E)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-5-prop-2-enyl-1,3-thiazolidin-4-one
CID 135581303
(2Z,5S)-5-benzyl-2-[(Z)-(3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135885577
(2Z)-5-benzyl-2-[(E)-(3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135909626
(2Z)-5-[(2-methoxyphenyl)methyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135421675

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-5-benzyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5R)-5-benzyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135726164) is (2E,5R)-5-benzyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5R)-5-benzyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5R)-5-benzyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N\N=C/c2cccc([N+](=O)[O-])c2)S[C@@H]1Cc1ccccc1.
What is the InChIKey of (2E,5R)-5-benzyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is VGHUZGIDDKPWLU-JQFNYASXSA-N. The full InChI is InChI=1S/C17H14N4O3S/c22-16-15(10-12-5-2-1-3-6-12)25-17(19-16)20-18-11-13-7-4-8-14(9-13)21(23)24/h1-9,11,15H,10H2,(H,19,20,22)/b18-11-/t15-/m1/s1.
What are the key properties of (2E,5R)-5-benzyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E,5R)-5-benzyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 354.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-5-benzyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135726164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).