2-[(2E,5R)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide

C19H23N5O4S — CID 135659651

IUPAC2-[(2E,5R)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
SMILESC/C(=N/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S1)C1CCCCC1
InChIInChI=1S/C19H23N5O4S/c1-12(13-7-3-2-4-8-13)22-23-19-21-18(26)16(29-19)11-17(25)20-14-9-5-6-10-15(14)24(27)28/h5-6,9-10,13,16H,2-4,7-8,11H2,1H3,(H,20,25)(H,21,23,26)/b22-12-/t16-/m1/s1
InChIKeyPSXFPCYKYRSGCV-YSUUHWHMSA-N
MW417.49 g/mol
LogP3.47
Rot. Bonds6

About 2-[(2E,5R)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide

2-[(2E,5R)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide (PubChem CID 135659651) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[(2E,5R)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(2E,5R)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
PubChem CID135659651
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Name2-[(2E,5R)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
SMILESC/C(=N/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S1)C1CCCCC1
InChIInChI=1S/C19H23N5O4S/c1-12(13-7-3-2-4-8-13)22-23-19-21-18(26)16(29-19)11-17(25)20-14-9-5-6-10-15(14)24(27)28/h5-6,9-10,13,16H,2-4,7-8,11H2,1H3,(H,20,25)(H,21,23,26)/b22-12-/t16-/m1/s1
InChIKeyPSXFPCYKYRSGCV-YSUUHWHMSA-N
XLogP3.47
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2Z)-2-[(E)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
CID 135408371
N-(4-bromophenyl)-2-[2-(1-cyclohexylethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 136914461
N-(4-chlorophenyl)-2-[2-(1-cyclohexylethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135408871
N-(4-bromophenyl)-2-[(2E,5S)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135572163
N-(5-chloro-2-methylphenyl)-2-[(2E,5S)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135572162
N-(5-chloro-2-methylphenyl)-2-[(2Z)-2-[(E)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135488466
N-(2-nitrophenyl)-2-[(5R)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 135816473
N-(2-nitrophenyl)-2-(4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-yl)acetamide
CID 135449402
2-[(2Z,5R)-2-(1,3-dioxoisoindol-2-yl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
CID 136905035
2-[(5S)-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 135673147
2-[(5R)-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 135673146
N-(2,3-dichlorophenyl)-2-[2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135543418

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5R)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[(2E,5R)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide (CID 135659651) is 2-[(2E,5R)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(2E,5R)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(2E,5R)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide is C/C(=N/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S1)C1CCCCC1.
What is the InChIKey of 2-[(2E,5R)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide?
The InChIKey is PSXFPCYKYRSGCV-YSUUHWHMSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-12(13-7-3-2-4-8-13)22-23-19-21-18(26)16(29-19)11-17(25)20-14-9-5-6-10-15(14)24(27)28/h5-6,9-10,13,16H,2-4,7-8,11H2,1H3,(H,20,25)(H,21,23,26)/b22-12-/t16-/m1/s1.
What are the key properties of 2-[(2E,5R)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide?
2-[(2E,5R)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide has a molecular weight of 417.49 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5R)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 135659651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).