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

C18H16N4O3S — CID 135853813

IUPAC(2E)-5-[(3-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1cccc(CC2S/C(=N/N=C\c3cccc([N+](=O)[O-])c3)NC2=O)c1
InChIInChI=1S/C18H16N4O3S/c1-12-4-2-5-13(8-12)10-16-17(23)20-18(26-16)21-19-11-14-6-3-7-15(9-14)22(24)25/h2-9,11,16H,10H2,1H3,(H,20,21,23)/b19-11-
InChIKeyFONUROPYNISRLC-ODLFYWEKSA-N
MW368.42 g/mol
LogP3.07
Rot. Bonds5

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

(2E)-5-[(3-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135853813) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is (2E)-5-[(3-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-5-[(3-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135853813
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name(2E)-5-[(3-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1cccc(CC2S/C(=N/N=C\c3cccc([N+](=O)[O-])c3)NC2=O)c1
InChIInChI=1S/C18H16N4O3S/c1-12-4-2-5-13(8-12)10-16-17(23)20-18(26-16)21-19-11-14-6-3-7-15(9-14)22(24)25/h2-9,11,16H,10H2,1H3,(H,20,21,23)/b19-11-
InChIKeyFONUROPYNISRLC-ODLFYWEKSA-N
XLogP3.07
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.07
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)-2-[(E)-(3-methylphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135478269
(2E,5R)-5-benzyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135726164
(2E,5R)-5-[(3-methylphenyl)methyl]-2-[(Z)-(3-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135780019
(2E)-5-[(4-bromophenyl)methyl]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135659589
5-[(4-methoxyphenyl)methyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137179725
(2E,5R)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135763917
(2E)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-5-prop-2-enyl-1,3-thiazolidin-4-one
CID 135581303
(2E,5R)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-prop-2-enyl-1,3-thiazolidin-4-one
CID 135688637
(2Z)-5-[(2-methoxyphenyl)methyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135421675
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

Frequently Asked Questions

What is the IUPAC name of (2E)-5-[(3-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-5-[(3-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135853813) is (2E)-5-[(3-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-5-[(3-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-5-[(3-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is Cc1cccc(CC2S/C(=N/N=C\c3cccc([N+](=O)[O-])c3)NC2=O)c1.
What is the InChIKey of (2E)-5-[(3-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is FONUROPYNISRLC-ODLFYWEKSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-12-4-2-5-13(8-12)10-16-17(23)20-18(26-16)21-19-11-14-6-3-7-15(9-14)22(24)25/h2-9,11,16H,10H2,1H3,(H,20,21,23)/b19-11-.
What are the key properties of (2E)-5-[(3-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-5-[(3-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 368.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-[(3-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135853813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).