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

C19H16ClN3O4S — CID 3534872

IUPAC4-[[2-[2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESCN1C(=O)C(CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(Cl)c1
InChIInChI=1S/C19H16ClN3O4S/c1-23-17(25)15(28-19(23)22-14-4-2-3-12(20)9-14)10-16(24)21-13-7-5-11(6-8-13)18(26)27/h2-9,15H,10H2,1H3,(H,21,24)(H,26,27)/b22-19-
InChIKeyVYEDKMHUAGKOHV-QOCHGBHMSA-N
MW417.87 g/mol
LogP3.63
Rot. Bonds5

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

4-[[2-[2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (PubChem CID 3534872) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is 4-[[2-[2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
PubChem CID3534872
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Name4-[[2-[2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESCN1C(=O)C(CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(Cl)c1
InChIInChI=1S/C19H16ClN3O4S/c1-23-17(25)15(28-19(23)22-14-4-2-3-12(20)9-14)10-16(24)21-13-7-5-11(6-8-13)18(26)27/h2-9,15H,10H2,1H3,(H,21,24)(H,26,27)/b22-19-
InChIKeyVYEDKMHUAGKOHV-QOCHGBHMSA-N
XLogP3.63
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2-[(5S)-2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 7323967
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-(2,6-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3477220
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
2-[(5S)-2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 7324032
2-[(5S)-2-(3-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 40719882
2-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-(4-methylphenyl)acetamide
CID 171982150
N-(3,5-dichlorophenyl)-2-[(5R)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetamide
CID 41242549
2-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethylphenyl)acetamide
CID 21368812
4-[[2-[3-(4-hydroxybutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3581859
N-(4-fluorophenyl)-2-[(5S)-2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 7318124

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (CID 3534872) is 4-[[2-[2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is CN1C(=O)C(CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(Cl)c1.
What is the InChIKey of 4-[[2-[2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The InChIKey is VYEDKMHUAGKOHV-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c1-23-17(25)15(28-19(23)22-14-4-2-3-12(20)9-14)10-16(24)21-13-7-5-11(6-8-13)18(26)27/h2-9,15H,10H2,1H3,(H,21,24)(H,26,27)/b22-19-.
What are the key properties of 4-[[2-[2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
4-[[2-[2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid has a molecular weight of 417.87 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 3534872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).