2-[(5S)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide

C19H18N4O4S — CID 135692139

IUPAC2-[(5S)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
SMILESCc1cccc(C)c1/N=C1/NC(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S1
InChIInChI=1S/C19H18N4O4S/c1-11-5-3-6-12(2)17(11)21-19-22-18(25)15(28-19)10-16(24)20-13-7-4-8-14(9-13)23(26)27/h3-9,15H,10H2,1-2H3,(H,20,24)(H,21,22,25)/t15-/m0/s1
InChIKeyMZEMPXZKVHROKX-HNNXBMFYSA-N
MW398.44 g/mol
LogP3.46
Rot. Bonds5

About 2-[(5S)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide

2-[(5S)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide (PubChem CID 135692139) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[(5S)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5S)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
PubChem CID135692139
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name2-[(5S)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
SMILESCc1cccc(C)c1/N=C1/NC(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S1
InChIInChI=1S/C19H18N4O4S/c1-11-5-3-6-12(2)17(11)21-19-22-18(25)15(28-19)10-16(24)20-13-7-4-8-14(9-13)23(26)27/h3-9,15H,10H2,1-2H3,(H,20,24)(H,21,22,25)/t15-/m0/s1
InChIKeyMZEMPXZKVHROKX-HNNXBMFYSA-N
XLogP3.46
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.46
H-Bond Donors ≤ 52
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-[(5S)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
CID 135775065
N-(3-nitrophenyl)-2-[(2E,5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135618395
2-[(5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
CID 135794860
2-[(5S)-2-benzylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
CID 135836355
2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 135692169
2-[(5S)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 135692170
N-(3-methylphenyl)-2-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135495346
2-[(5R)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135833982
N-(3-methylphenyl)-2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 171982363
N-(2,4-difluorophenyl)-2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135692172
2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-naphthalen-1-ylacetamide
CID 135692156
2-[(2E,5S)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135852085

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[(5S)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide (CID 135692139) is 2-[(5S)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5S)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5S)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide is Cc1cccc(C)c1/N=C1/NC(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S1.
What is the InChIKey of 2-[(5S)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide?
The InChIKey is MZEMPXZKVHROKX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-11-5-3-6-12(2)17(11)21-19-22-18(25)15(28-19)10-16(24)20-13-7-4-8-14(9-13)23(26)27/h3-9,15H,10H2,1-2H3,(H,20,24)(H,21,22,25)/t15-/m0/s1.
What are the key properties of 2-[(5S)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide?
2-[(5S)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide has a molecular weight of 398.44 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 135692139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).