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

C21H20N3O4S- — CID 7250771

IUPAC4-[[2-[(5R)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCc1cccc(C)c1/N=C1\S[C@H](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)/p-1/b23-21-/t16-/m1/s1
InChIKeyNNTOWDYTUJAESI-DLTPIXJPSA-M
MW410.48 g/mol
LogP2.26
Rot. Bonds5

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

4-[[2-[(5R)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (PubChem CID 7250771) has the molecular formula C21H20N3O4S- and a molecular weight of 410.48 g/mol. Its IUPAC name is 4-[[2-[(5R)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Name4-[[2-[(5R)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
PubChem CID7250771
Molecular FormulaC21H20N3O4S-
Molecular Weight410.48 g/mol
Exact Mass410.12
IUPAC Name4-[[2-[(5R)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCc1cccc(C)c1/N=C1\S[C@H](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)/p-1/b23-21-/t16-/m1/s1
InChIKeyNNTOWDYTUJAESI-DLTPIXJPSA-M
XLogP2.26
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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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
2-[(5S)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide
CID 1238888
2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 7974391
2-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-(4-methylphenyl)acetamide
CID 171982150
N-(4-chlorophenyl)-2-[(5S)-2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 7324470
2-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-phenylacetamide
CID 17385719
4-[[2-[2-(4-chloro-3-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3249943
2-[(5S)-2-(4-iodophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 40830248
N-(4-methoxyphenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 7299819
2-[2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 4984913
4-[[2-[2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3534872
ethyl 4-[[(5S)-5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 98307927

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(5R)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of 4-[[2-[(5R)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (CID 7250771) is 4-[[2-[(5R)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for 4-[[2-[(5R)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for 4-[[2-[(5R)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is Cc1cccc(C)c1/N=C1\S[C@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)N1C.
What is the InChIKey of 4-[[2-[(5R)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The InChIKey is NNTOWDYTUJAESI-DLTPIXJPSA-M. 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)/p-1/b23-21-/t16-/m1/s1.
What are the key properties of 4-[[2-[(5R)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
4-[[2-[(5R)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate has a molecular weight of 410.48 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(5R)-2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 7250771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).