2-[(5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide

C19H16N4O6S — CID 135794860

IUPAC2-[(5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
SMILESO=C(C[C@@H]1S/C(=N\c2ccc3c(c2)OCCO3)NC1=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N4O6S/c24-17(20-11-2-1-3-13(8-11)23(26)27)10-16-18(25)22-19(30-16)21-12-4-5-14-15(9-12)29-7-6-28-14/h1-5,8-9,16H,6-7,10H2,(H,20,24)(H,21,22,25)/t16-/m0/s1
InChIKeyPAUNPCOZQMFYCZ-INIZCTEOSA-N
MW428.43 g/mol
LogP2.61
Rot. Bonds5

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

2-[(5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide (PubChem CID 135794860) has the molecular formula C19H16N4O6S and a molecular weight of 428.43 g/mol. Its IUPAC name is 2-[(5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
PubChem CID135794860
Molecular FormulaC19H16N4O6S
Molecular Weight428.43 g/mol
Exact Mass428.08
IUPAC Name2-[(5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
SMILESO=C(C[C@@H]1S/C(=N\c2ccc3c(c2)OCCO3)NC1=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N4O6S/c24-17(20-11-2-1-3-13(8-11)23(26)27)10-16-18(25)22-19(30-16)21-12-4-5-14-15(9-12)29-7-6-28-14/h1-5,8-9,16H,6-7,10H2,(H,20,24)(H,21,22,25)/t16-/m0/s1
InChIKeyPAUNPCOZQMFYCZ-INIZCTEOSA-N
XLogP2.61
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 52.61
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'}

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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
2-[(5S)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
CID 135692139
2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 135444380
N-(3-nitrophenyl)-2-[(2E,5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135618395
2-[(5S)-2-benzylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
CID 135836355
N-(3-methylphenyl)-2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 171982363
2-[(2E,5S)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135852085
2-[(5R)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135833982
N-(3-acetylphenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135725340
2-[(5R)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 135704975
N-(2-methoxy-4-nitrophenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135953982
2-[(5S)-2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[3-[[2-[(5R)-2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl]acetamide
CID 136715850

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[(5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide (CID 135794860) is 2-[(5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide is O=C(C[C@@H]1S/C(=N\c2ccc3c(c2)OCCO3)NC1=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide?
The InChIKey is PAUNPCOZQMFYCZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16N4O6S/c24-17(20-11-2-1-3-13(8-11)23(26)27)10-16-18(25)22-19(30-16)21-12-4-5-14-15(9-12)29-7-6-28-14/h1-5,8-9,16H,6-7,10H2,(H,20,24)(H,21,22,25)/t16-/m0/s1.
What are the key properties of 2-[(5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide?
2-[(5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide has a molecular weight of 428.43 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 135794860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).