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

C20H18ClN3O4S — CID 3249943

IUPAC4-[[2-[2-(4-chloro-3-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESCc1cc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2C)ccc1Cl
InChIInChI=1S/C20H18ClN3O4S/c1-11-9-14(7-8-15(11)21)23-20-24(2)18(26)16(29-20)10-17(25)22-13-5-3-12(4-6-13)19(27)28/h3-9,16H,10H2,1-2H3,(H,22,25)(H,27,28)/b23-20-
InChIKeyCQMFKYLROYCYRE-ATJXCDBQSA-N
MW431.90 g/mol
LogP3.94
Rot. Bonds5

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

4-[[2-[2-(4-chloro-3-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (PubChem CID 3249943) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is 4-[[2-[2-(4-chloro-3-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(4-chloro-3-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
PubChem CID3249943
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC Name4-[[2-[2-(4-chloro-3-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESCc1cc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2C)ccc1Cl
InChIInChI=1S/C20H18ClN3O4S/c1-11-9-14(7-8-15(11)21)23-20-24(2)18(26)16(29-20)10-17(25)22-13-5-3-12(4-6-13)19(27)28/h3-9,16H,10H2,1-2H3,(H,22,25)(H,27,28)/b23-20-
InChIKeyCQMFKYLROYCYRE-ATJXCDBQSA-N
XLogP3.94
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

4-[[2-[2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3534872
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-[(5S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 28748456
2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide
CID 41242519
methyl 4-[[2-[(5S)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 41242546
2-[(5R)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 28748392
2-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-(4-methylphenyl)acetamide
CID 171982150
2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 28914602
2-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-phenylacetamide
CID 17385719
2-[(5R)-2-(3,5-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 1221375
2-[(5S)-2-(4-iodophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 40830248

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-chloro-3-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[2-(4-chloro-3-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (CID 3249943) is 4-[[2-[2-(4-chloro-3-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[2-(4-chloro-3-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[2-(4-chloro-3-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is Cc1cc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2C)ccc1Cl.
What is the InChIKey of 4-[[2-[2-(4-chloro-3-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The InChIKey is CQMFKYLROYCYRE-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c1-11-9-14(7-8-15(11)21)23-20-24(2)18(26)16(29-20)10-17(25)22-13-5-3-12(4-6-13)19(27)28/h3-9,16H,10H2,1-2H3,(H,22,25)(H,27,28)/b23-20-.
What are the key properties of 4-[[2-[2-(4-chloro-3-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
4-[[2-[2-(4-chloro-3-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid has a molecular weight of 431.90 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-chloro-3-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 3249943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).