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

C19H13N5O6S — CID 136905035

IUPAC2-[(2Z,5R)-2-(1,3-dioxoisoindol-2-yl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
SMILESO=C(C[C@H]1S/C(=N\N2C(=O)c3ccccc3C2=O)NC1=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H13N5O6S/c25-15(20-12-7-3-4-8-13(12)24(29)30)9-14-16(26)21-19(31-14)22-23-17(27)10-5-1-2-6-11(10)18(23)28/h1-8,14H,9H2,(H,20,25)(H,21,22,26)/t14-/m1/s1
InChIKeyPOHAJHWOMPUEBF-CQSZACIVSA-N
MW439.41 g/mol
LogP1.72
Rot. Bonds5

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

2-[(2Z,5R)-2-(1,3-dioxoisoindol-2-yl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide (PubChem CID 136905035) has the molecular formula C19H13N5O6S and a molecular weight of 439.41 g/mol. Its IUPAC name is 2-[(2Z,5R)-2-(1,3-dioxoisoindol-2-yl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(2Z,5R)-2-(1,3-dioxoisoindol-2-yl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
PubChem CID136905035
Molecular FormulaC19H13N5O6S
Molecular Weight439.41 g/mol
Exact Mass439.06
IUPAC Name2-[(2Z,5R)-2-(1,3-dioxoisoindol-2-yl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
SMILESO=C(C[C@H]1S/C(=N\N2C(=O)c3ccccc3C2=O)NC1=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H13N5O6S/c25-15(20-12-7-3-4-8-13(12)24(29)30)9-14-16(26)21-19(31-14)22-23-17(27)10-5-1-2-6-11(10)18(23)28/h1-8,14H,9H2,(H,20,25)(H,21,22,26)/t14-/m1/s1
InChIKeyPOHAJHWOMPUEBF-CQSZACIVSA-N
XLogP1.72
TPSA151.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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-[(2E,5R)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
CID 135659651
2-[(2Z)-2-[(E)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
CID 135408371
2-[(2R)-7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(2-nitrophenyl)acetamide
CID 7454627
N-(4-methoxy-2-nitrophenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135725332
N-(4-methyl-2-nitrophenyl)-2-[(5R)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135692119
3-(1,3-dioxoisoindol-2-yl)-N-(2-nitrophenyl)propanamide
CID 2788208
2-[(5R)-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 135673146
2-[(5S)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 135673114
2-[(5S)-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 135673147
2-[(5R)-2-tert-butylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 135691955

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5R)-2-(1,3-dioxoisoindol-2-yl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[(2Z,5R)-2-(1,3-dioxoisoindol-2-yl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide (CID 136905035) is 2-[(2Z,5R)-2-(1,3-dioxoisoindol-2-yl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(2Z,5R)-2-(1,3-dioxoisoindol-2-yl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(2Z,5R)-2-(1,3-dioxoisoindol-2-yl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide is O=C(C[C@H]1S/C(=N\N2C(=O)c3ccccc3C2=O)NC1=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2Z,5R)-2-(1,3-dioxoisoindol-2-yl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide?
The InChIKey is POHAJHWOMPUEBF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H13N5O6S/c25-15(20-12-7-3-4-8-13(12)24(29)30)9-14-16(26)21-19(31-14)22-23-17(27)10-5-1-2-6-11(10)18(23)28/h1-8,14H,9H2,(H,20,25)(H,21,22,26)/t14-/m1/s1.
What are the key properties of 2-[(2Z,5R)-2-(1,3-dioxoisoindol-2-yl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide?
2-[(2Z,5R)-2-(1,3-dioxoisoindol-2-yl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide has a molecular weight of 439.41 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5R)-2-(1,3-dioxoisoindol-2-yl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 136905035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).