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

C21H23N3O2S — CID 1238888

IUPAC2-[(5S)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)C[C@@H]2S/C(=N\c3c(C)cccc3C)N(C)C2=O)c1
InChIInChI=1S/C21H23N3O2S/c1-13-7-5-10-16(11-13)22-18(25)12-17-20(26)24(4)21(27-17)23-19-14(2)8-6-9-15(19)3/h5-11,17H,12H2,1-4H3,(H,22,25)/b23-21-/t17-/m0/s1
InChIKeyFBNICSGIIJKYMF-JHGXHUTESA-N
MW381.50 g/mol
LogP4.20
Rot. Bonds4

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

2-[(5S)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide (PubChem CID 1238888) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[(5S)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5S)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide
PubChem CID1238888
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-[(5S)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)C[C@@H]2S/C(=N\c3c(C)cccc3C)N(C)C2=O)c1
InChIInChI=1S/C21H23N3O2S/c1-13-7-5-10-16(11-13)22-18(25)12-17-20(26)24(4)21(27-17)23-19-14(2)8-6-9-15(19)3/h5-11,17H,12H2,1-4H3,(H,22,25)/b23-21-/t17-/m0/s1
InChIKeyFBNICSGIIJKYMF-JHGXHUTESA-N
XLogP4.20
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3477220
4-[[2-[(5R)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 7250771
2-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-phenylacetamide
CID 17385719
2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-yl)-N-(3-methylphenyl)acetamide
CID 5101442
2-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-(4-methylphenyl)acetamide
CID 171982150
2-[2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 4984913
N-(3,4-dimethylphenyl)-2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 45143371
N-(5-chloro-2-methylphenyl)-2-[(5R)-3-methyl-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 9429953
2-[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide
CID 3136268
2-[(5S)-2-(3-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 40719882
2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 7974391
2-[(5R)-3-ethyl-2-(4-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide
CID 25408145

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[(5S)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide (CID 1238888) is 2-[(5S)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[(5S)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[(5S)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)C[C@@H]2S/C(=N\c3c(C)cccc3C)N(C)C2=O)c1.
What is the InChIKey of 2-[(5S)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is FBNICSGIIJKYMF-JHGXHUTESA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-13-7-5-10-16(11-13)22-18(25)12-17-20(26)24(4)21(27-17)23-19-14(2)8-6-9-15(19)3/h5-11,17H,12H2,1-4H3,(H,22,25)/b23-21-/t17-/m0/s1.
What are the key properties of 2-[(5S)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide?
2-[(5S)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 381.50 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 1238888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).