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

C18H16N4O3S — CID 135554894

IUPAC(2E,5R)-5-[(2-methylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1ccccc1C[C@H]1S/C(=N/N=C\c2ccc([N+](=O)[O-])cc2)NC1=O
InChIInChI=1S/C18H16N4O3S/c1-12-4-2-3-5-14(12)10-16-17(23)20-18(26-16)21-19-11-13-6-8-15(9-7-13)22(24)25/h2-9,11,16H,10H2,1H3,(H,20,21,23)/b19-11-/t16-/m1/s1
InChIKeyIEFUSALFYSVLCR-VXIUPONVSA-N
MW368.42 g/mol
LogP3.07
Rot. Bonds5

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

(2E,5R)-5-[(2-methylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135554894) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is (2E,5R)-5-[(2-methylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5R)-5-[(2-methylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135554894
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name(2E,5R)-5-[(2-methylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1ccccc1C[C@H]1S/C(=N/N=C\c2ccc([N+](=O)[O-])cc2)NC1=O
InChIInChI=1S/C18H16N4O3S/c1-12-4-2-3-5-14(12)10-16-17(23)20-18(26-16)21-19-11-13-6-8-15(9-7-13)22(24)25/h2-9,11,16H,10H2,1H3,(H,20,21,23)/b19-11-/t16-/m1/s1
InChIKeyIEFUSALFYSVLCR-VXIUPONVSA-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

5-[(2-methylphenyl)methyl]-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135485158
(2E,5S)-2-[(Z)-benzylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135851686
(2E,5S)-2-[(4-methoxyphenyl)methylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135856692
(2E,5R)-5-[(4-ethylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135974438
(2E)-2-[(E)-benzylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135798607
(2E,5R)-5-[(2-methylphenyl)methyl]-2-[(2-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135856621
(2E,5S)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135577550
2-[(2-methylphenyl)methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135513498
(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135599819
(2Z,5R)-5-[(4-methoxyphenyl)methyl]-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135949645
(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

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-5-[(2-methylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5R)-5-[(2-methylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135554894) is (2E,5R)-5-[(2-methylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5R)-5-[(2-methylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5R)-5-[(2-methylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is Cc1ccccc1C[C@H]1S/C(=N/N=C\c2ccc([N+](=O)[O-])cc2)NC1=O.
What is the InChIKey of (2E,5R)-5-[(2-methylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is IEFUSALFYSVLCR-VXIUPONVSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-12-4-2-3-5-14(12)10-16-17(23)20-18(26-16)21-19-11-13-6-8-15(9-7-13)22(24)25/h2-9,11,16H,10H2,1H3,(H,20,21,23)/b19-11-/t16-/m1/s1.
What are the key properties of (2E,5R)-5-[(2-methylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E,5R)-5-[(2-methylphenyl)methyl]-2-[(Z)-(4-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,5R)-5-[(2-methylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135554894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).