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

C19H18N4O3S — CID 135974438

IUPAC(2E,5R)-5-[(4-ethylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCc1ccc(C[C@H]2S/C(=N/N=C\c3ccc([N+](=O)[O-])cc3)NC2=O)cc1
InChIInChI=1S/C19H18N4O3S/c1-2-13-3-5-14(6-4-13)11-17-18(24)21-19(27-17)22-20-12-15-7-9-16(10-8-15)23(25)26/h3-10,12,17H,2,11H2,1H3,(H,21,22,24)/b20-12-/t17-/m1/s1
InChIKeyAZJUAASYOKCKHR-SYERDGIWSA-N
MW382.45 g/mol
LogP3.32
Rot. Bonds6

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

(2E,5R)-5-[(4-ethylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135974438) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is (2E,5R)-5-[(4-ethylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5R)-5-[(4-ethylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135974438
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name(2E,5R)-5-[(4-ethylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCc1ccc(C[C@H]2S/C(=N/N=C\c3ccc([N+](=O)[O-])cc3)NC2=O)cc1
InChIInChI=1S/C19H18N4O3S/c1-2-13-3-5-14(6-4-13)11-17-18(24)21-19(27-17)22-20-12-15-7-9-16(10-8-15)23(25)26/h3-10,12,17H,2,11H2,1H3,(H,21,22,24)/b20-12-/t17-/m1/s1
InChIKeyAZJUAASYOKCKHR-SYERDGIWSA-N
XLogP3.32
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.32
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

(2Z,5R)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
CID 136690155
5-[(4-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135486250
(2Z,5R)-5-[(4-methoxyphenyl)methyl]-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135949645
(2E,5R)-5-[(2-methylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135554894
5-[(2-methylphenyl)methyl]-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135485158
2-[(2E)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135698438
2-[2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 172983981
(2E)-5-[(4-ethylphenyl)methyl]-2-[(E)-(4-hexoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135628308
(2E)-5-[(4-ethylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135562721
(2E)-5-methyl-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135631928
(2E,5R)-5-methyl-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135903534
(2E,5R)-5-benzyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135726164

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-5-[(4-ethylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5R)-5-[(4-ethylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135974438) is (2E,5R)-5-[(4-ethylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5R)-5-[(4-ethylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5R)-5-[(4-ethylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCc1ccc(C[C@H]2S/C(=N/N=C\c3ccc([N+](=O)[O-])cc3)NC2=O)cc1.
What is the InChIKey of (2E,5R)-5-[(4-ethylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is AZJUAASYOKCKHR-SYERDGIWSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-2-13-3-5-14(6-4-13)11-17-18(24)21-19(27-17)22-20-12-15-7-9-16(10-8-15)23(25)26/h3-10,12,17H,2,11H2,1H3,(H,21,22,24)/b20-12-/t17-/m1/s1.
What are the key properties of (2E,5R)-5-[(4-ethylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E,5R)-5-[(4-ethylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 382.45 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-5-[(4-ethylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135974438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).