2-[2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide

C21H20N4O4S — CID 45143247

IUPAC2-[2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
SMILESC=CCN1C(=O)C(CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C21H20N4O4S/c1-3-12-24-20(27)18(30-21(24)22-15-10-8-14(2)9-11-15)13-19(26)23-16-6-4-5-7-17(16)25(28)29/h3-11,18H,1,12-13H2,2H3,(H,23,26)/b22-21-
InChIKeyADPNDVQPHFMMPN-DQRAZIAOSA-N
MW424.48 g/mol
LogP4.05
Rot. Bonds7

About 2-[2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide

2-[2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide (PubChem CID 45143247) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
PubChem CID45143247
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name2-[2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
SMILESC=CCN1C(=O)C(CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C21H20N4O4S/c1-3-12-24-20(27)18(30-21(24)22-15-10-8-14(2)9-11-15)13-19(26)23-16-6-4-5-7-17(16)25(28)29/h3-11,18H,1,12-13H2,2H3,(H,23,26)/b22-21-
InChIKeyADPNDVQPHFMMPN-DQRAZIAOSA-N
XLogP4.05
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

N-(2,5-dimethylphenyl)-2-[2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 18207087
N-(4-methylphenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 8715863
2-[(5S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
CID 40844848
N-(2-fluorophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 7974103
2-[2-(4-acetylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-ethylphenyl)acetamide
CID 3290366
N-(3-nitrophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 2363185
N-(2-fluorophenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 7974369
N-(2,6-dimethylphenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 2185030
2-[(5R)-3-methyl-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
CID 40830222
2-[(5S)-2-(4-ethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 8715924
N-(4-ethoxyphenyl)-2-[(5R)-2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 8715878
N-(2,3-dichlorophenyl)-2-[(5S)-2-(3,4-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 1498567

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide (CID 45143247) is 2-[2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide is C=CCN1C(=O)C(CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccc(C)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide?
The InChIKey is ADPNDVQPHFMMPN-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-3-12-24-20(27)18(30-21(24)22-15-10-8-14(2)9-11-15)13-19(26)23-16-6-4-5-7-17(16)25(28)29/h3-11,18H,1,12-13H2,2H3,(H,23,26)/b22-21-.
What are the key properties of 2-[2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide?
2-[2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide has a molecular weight of 424.48 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 45143247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).