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

C20H19N3O5S — CID 3136254

IUPAC4-[[2-[2-(2-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESCOc1ccccc1/N=C1\SC(CC(=O)Nc2ccc(C(=O)O)cc2)C(=O)N1C
InChIInChI=1S/C20H19N3O5S/c1-23-18(25)16(29-20(23)22-14-5-3-4-6-15(14)28-2)11-17(24)21-13-9-7-12(8-10-13)19(26)27/h3-10,16H,11H2,1-2H3,(H,21,24)(H,26,27)/b22-20-
InChIKeyOHLIJWCODYIMHI-XDOYNYLZSA-N
MW413.46 g/mol
LogP2.98
Rot. Bonds6

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

4-[[2-[2-(2-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (PubChem CID 3136254) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 4-[[2-[2-(2-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(2-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
PubChem CID3136254
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name4-[[2-[2-(2-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESCOc1ccccc1/N=C1\SC(CC(=O)Nc2ccc(C(=O)O)cc2)C(=O)N1C
InChIInChI=1S/C20H19N3O5S/c1-23-18(25)16(29-20(23)22-14-5-3-4-6-15(14)28-2)11-17(24)21-13-9-7-12(8-10-13)19(26)27/h3-10,16H,11H2,1-2H3,(H,21,24)(H,26,27)/b22-20-
InChIKeyOHLIJWCODYIMHI-XDOYNYLZSA-N
XLogP2.98
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

N-(4-fluorophenyl)-2-[(5R)-2-(2-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 1280340
4-[[2-[(5S)-2-(2-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 1498403
4-[[2-[2-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3477220
2-[(5R)-2-(5-chloro-2-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 9430014
4-[[2-[2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3534872
2-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-phenylacetamide
CID 17385719
N-(4-methoxyphenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 7299819
2-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-(4-methylphenyl)acetamide
CID 171982150
2-[(5S)-3-ethyl-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide
CID 41242525
methyl 4-[[5-[2-(2-methoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3886805
4-[[2-[2-(4-chloro-2,5-dimethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 4220523
4-[[2-[2-(4-chloro-3-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3249943

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(2-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[2-(2-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (CID 3136254) is 4-[[2-[2-(2-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[2-(2-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[2-(2-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is COc1ccccc1/N=C1\SC(CC(=O)Nc2ccc(C(=O)O)cc2)C(=O)N1C.
What is the InChIKey of 4-[[2-[2-(2-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The InChIKey is OHLIJWCODYIMHI-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-23-18(25)16(29-20(23)22-14-5-3-4-6-15(14)28-2)11-17(24)21-13-9-7-12(8-10-13)19(26)27/h3-10,16H,11H2,1-2H3,(H,21,24)(H,26,27)/b22-20-.
What are the key properties of 4-[[2-[2-(2-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
4-[[2-[2-(2-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid has a molecular weight of 413.46 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(2-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 3136254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).