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

C18H16N4O3S — CID 135577550

IUPAC(2E,5S)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCc1ccccc1/C=N\N=C1/NC(=O)[C@H](Cc2ccccc2[N+](=O)[O-])S1
InChIInChI=1S/C18H16N4O3S/c1-12-6-2-3-8-14(12)11-19-21-18-20-17(23)16(26-18)10-13-7-4-5-9-15(13)22(24)25/h2-9,11,16H,10H2,1H3,(H,20,21,23)/b19-11-/t16-/m0/s1
InChIKeyJDUXPYCXFDGHIY-YLRSXTQRSA-N
MW368.42 g/mol
LogP3.07
Rot. Bonds5

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

(2E,5S)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 135577550) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is (2E,5S)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5S)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID135577550
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name(2E,5S)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCc1ccccc1/C=N\N=C1/NC(=O)[C@H](Cc2ccccc2[N+](=O)[O-])S1
InChIInChI=1S/C18H16N4O3S/c1-12-6-2-3-8-14(12)11-19-21-18-20-17(23)16(26-18)10-13-7-4-5-9-15(13)22(24)25/h2-9,11,16H,10H2,1H3,(H,20,21,23)/b19-11-/t16-/m0/s1
InChIKeyJDUXPYCXFDGHIY-YLRSXTQRSA-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

2-[(2-methylphenyl)methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135513498
(2E,5R)-5-[(2-methylphenyl)methyl]-2-[(2-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135856621
2-(naphthalen-1-ylmethylidenehydrazinylidene)-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135467284
(2E)-2-[(E)-benzylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135798607
(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135599819
(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
(2E,5S)-5-[(2-methylphenyl)methyl]-2-[(Z)-naphthalen-1-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135780022
(2E,5S)-2-[(Z)-benzylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135851686
2-[(2-chlorophenyl)methylidenehydrazinylidene]-5-[(2,3-dichlorophenyl)methyl]-1,3-thiazolidin-4-one
CID 135475002
(2E)-5-[(2-methylphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135711927
(5S)-2-[(E)-[(6R)-6-methylcyclohexa-2,4-dien-1-ylidene]hydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 137052624

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5S)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one (CID 135577550) is (2E,5S)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5S)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5S)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one is Cc1ccccc1/C=N\N=C1/NC(=O)[C@H](Cc2ccccc2[N+](=O)[O-])S1.
What is the InChIKey of (2E,5S)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is JDUXPYCXFDGHIY-YLRSXTQRSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-12-6-2-3-8-14(12)11-19-21-18-20-17(23)16(26-18)10-13-7-4-5-9-15(13)22(24)25/h2-9,11,16H,10H2,1H3,(H,20,21,23)/b19-11-/t16-/m0/s1.
What are the key properties of (2E,5S)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
(2E,5S)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-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,5S)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135577550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).