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

C13H12N4O3S — CID 135688637

IUPAC(2E,5R)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CC[C@H]1S/C(=N/N=Cc2cccc([N+](=O)[O-])c2)NC1=O
InChIInChI=1S/C13H12N4O3S/c1-2-4-11-12(18)15-13(21-11)16-14-8-9-5-3-6-10(7-9)17(19)20/h2-3,5-8,11H,1,4H2,(H,15,16,18)/t11-/m1/s1
InChIKeyYXLDLEMZZPAZDT-LLVKDONJSA-N
MW304.33 g/mol
LogP2.09
Rot. Bonds5

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

(2E,5R)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 135688637) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is (2E,5R)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5R)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID135688637
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name(2E,5R)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CC[C@H]1S/C(=N/N=Cc2cccc([N+](=O)[O-])c2)NC1=O
InChIInChI=1S/C13H12N4O3S/c1-2-4-11-12(18)15-13(21-11)16-14-8-9-5-3-6-10(7-9)17(19)20/h2-3,5-8,11H,1,4H2,(H,15,16,18)/t11-/m1/s1
InChIKeyYXLDLEMZZPAZDT-LLVKDONJSA-N
XLogP2.09
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-5-prop-2-enyl-1,3-thiazolidin-4-one
CID 135581303
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
(2E,5R)-5-benzyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135726164
2-[(2E)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135853897
(2E)-5-[(4-bromophenyl)methyl]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135659589
(2Z,5S)-2-[(Z)-benzylidenehydrazinylidene]-5-prop-2-enyl-1,3-thiazolidin-4-one
CID 136843635
5-methyl-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135514857
(2Z)-5-methyl-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135856372
(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

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5R)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-prop-2-enyl-1,3-thiazolidin-4-one (CID 135688637) is (2E,5R)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5R)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5R)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-prop-2-enyl-1,3-thiazolidin-4-one is C=CC[C@H]1S/C(=N/N=Cc2cccc([N+](=O)[O-])c2)NC1=O.
What is the InChIKey of (2E,5R)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is YXLDLEMZZPAZDT-LLVKDONJSA-N. The full InChI is InChI=1S/C13H12N4O3S/c1-2-4-11-12(18)15-13(21-11)16-14-8-9-5-3-6-10(7-9)17(19)20/h2-3,5-8,11H,1,4H2,(H,15,16,18)/t11-/m1/s1.
What are the key properties of (2E,5R)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-prop-2-enyl-1,3-thiazolidin-4-one?
(2E,5R)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 304.33 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135688637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).