4-[[2-[2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid

C21H21N3O4S — CID 3477220

IUPAC4-[[2-[2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESCc1cccc(C)c1/N=C1\SC(CC(=O)Nc2ccc(C(=O)O)cc2)C(=O)N1C
InChIInChI=1S/C21H21N3O4S/c1-12-5-4-6-13(2)18(12)23-21-24(3)19(26)16(29-21)11-17(25)22-15-9-7-14(8-10-15)20(27)28/h4-10,16H,11H2,1-3H3,(H,22,25)(H,27,28)/b23-21-
InChIKeyNNTOWDYTUJAESI-LNVKXUELSA-N
MW411.48 g/mol
LogP3.59
Rot. Bonds5

About 4-[[2-[2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid

4-[[2-[2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (PubChem CID 3477220) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[[2-[2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
PubChem CID3477220
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name4-[[2-[2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESCc1cccc(C)c1/N=C1\SC(CC(=O)Nc2ccc(C(=O)O)cc2)C(=O)N1C
InChIInChI=1S/C21H21N3O4S/c1-12-5-4-6-13(2)18(12)23-21-24(3)19(26)16(29-21)11-17(25)22-15-9-7-14(8-10-15)20(27)28/h4-10,16H,11H2,1-3H3,(H,22,25)(H,27,28)/b23-21-
InChIKeyNNTOWDYTUJAESI-LNVKXUELSA-N
XLogP3.59
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[2-[2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

4-[[2-[(5R)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 7250771
2-[(5S)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide
CID 1238888
4-[[2-[2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3534872
4-[[2-[2-(4-chloro-3-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3249943
4-[[2-[2-(2-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3136254
2-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-(4-methylphenyl)acetamide
CID 171982150
2-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-phenylacetamide
CID 17385719
2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 7974391
4-[[2-[3-(4-hydroxybutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3581859
2-[2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 4984913
N-(4-chlorophenyl)-2-[(5S)-2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 7324470
2-[2-(4-iodophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 17382439

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (CID 3477220) is 4-[[2-[2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is Cc1cccc(C)c1/N=C1\SC(CC(=O)Nc2ccc(C(=O)O)cc2)C(=O)N1C.
What is the InChIKey of 4-[[2-[2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The InChIKey is NNTOWDYTUJAESI-LNVKXUELSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-12-5-4-6-13(2)18(12)23-21-24(3)19(26)16(29-21)11-17(25)22-15-9-7-14(8-10-15)20(27)28/h4-10,16H,11H2,1-3H3,(H,22,25)(H,27,28)/b23-21-.
What are the key properties of 4-[[2-[2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
4-[[2-[2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid has a molecular weight of 411.48 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 3477220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).