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

C20H21N3O3S — CID 135691647

IUPAC2-[(5S)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3cc(C)ccc3C)NC2=O)cc1
InChIInChI=1S/C20H21N3O3S/c1-12-4-5-13(2)16(10-12)22-20-23-19(25)17(27-20)11-18(24)21-14-6-8-15(26-3)9-7-14/h4-10,17H,11H2,1-3H3,(H,21,24)(H,22,23,25)/t17-/m0/s1
InChIKeyHNQNYMWVTPTDFV-KRWDZBQOSA-N
MW383.47 g/mol
LogP3.56
Rot. Bonds5

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

2-[(5S)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 135691647) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[(5S)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5S)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID135691647
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-[(5S)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3cc(C)ccc3C)NC2=O)cc1
InChIInChI=1S/C20H21N3O3S/c1-12-4-5-13(2)16(10-12)22-20-23-19(25)17(27-20)11-18(24)21-14-6-8-15(26-3)9-7-14/h4-10,17H,11H2,1-3H3,(H,21,24)(H,22,23,25)/t17-/m0/s1
InChIKeyHNQNYMWVTPTDFV-KRWDZBQOSA-N
XLogP3.56
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135517925
2-[(5S)-2-(3-fluoro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135704935
N-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135427527
2-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 135453664
2-[(5R)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135691883
2-[(5S)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
CID 135691661
4-[[(5S)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135816491
2-[(5S)-2-(2,6-diethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135725303
N-(4-methoxyphenyl)-2-[(5S)-4-oxo-2-(4-sulfamoylphenyl)imino-1,3-thiazolidin-5-yl]acetamide
CID 135812668
2-[(5R)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide
CID 135692005
2-[(5S)-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135745346
N-(3-methylphenyl)-2-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135495346

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(5S)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide (CID 135691647) is 2-[(5S)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5S)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(5S)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3cc(C)ccc3C)NC2=O)cc1.
What is the InChIKey of 2-[(5S)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is HNQNYMWVTPTDFV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-12-4-5-13(2)16(10-12)22-20-23-19(25)17(27-20)11-18(24)21-14-6-8-15(26-3)9-7-14/h4-10,17H,11H2,1-3H3,(H,21,24)(H,22,23,25)/t17-/m0/s1.
What are the key properties of 2-[(5S)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide?
2-[(5S)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 383.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 135691647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).