3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid

C18H16N2O4S — CID 660399

IUPAC3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESCc1ccc(NC2SC(=O)N(Cc3cccc(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C18H16N2O4S/c1-11-5-7-14(8-6-11)19-15-16(21)20(18(24)25-15)10-12-3-2-4-13(9-12)17(22)23/h2-9,15,19H,10H2,1H3,(H,22,23)
InChIKeyZKZVDUCXMUNQAC-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.33
Rot. Bonds5

About 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid

3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (PubChem CID 660399) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
PubChem CID660399
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESCc1ccc(NC2SC(=O)N(Cc3cccc(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C18H16N2O4S/c1-11-5-7-14(8-6-11)19-15-16(21)20(18(24)25-15)10-12-3-2-4-13(9-12)17(22)23/h2-9,15,19H,10H2,1H3,(H,22,23)
InChIKeyZKZVDUCXMUNQAC-UHFFFAOYSA-N
XLogP3.33
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-{2-Acetylamino-2-[4-(1-carboxy-3-methylsulfanyl-propylcarbamoyl)-butylcarbamoyl]-ethyl}-2-ethyl-phenyl)-oxalyl-amino]-benzoic acid
CID 447461
(Z)-4-(2-(2,4-dioxothiazolidin-5-ylidene)acetamido)benzoic acid
CID 1383563
4-{[3-(2-Anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}benzoic acid
CID 1810599
3-[4-(5-Benzylidene-4-oxo-2-thioxo-thiazolidin-3-yl)-butyrylamino]-benzoic acid
CID 1205881
4-[3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 1321801
4-[4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 1985027
2-[4-[2-acetamido-3-[[5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
CID 4470789
Oxalyl-aryl-amino benzoic acid-based inhibitor 19
CID 10055263
3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoic acid
CID 11779696
Oxalyl-aryl-amino benzoic acid-based inhibitor 18
CID 23646551
4-{[2-(Benzoylamino)-3-methyl-2-butenoyl]amino}benzoic acid
CID 738878
4-({4-[(5Z)-5-(4-fluorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanoyl}amino)benzoic acid
CID 1396331

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (CID 660399) is 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is Cc1ccc(NC2SC(=O)N(Cc3cccc(C(=O)O)c3)C2=O)cc1.
What is the InChIKey of 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The InChIKey is ZKZVDUCXMUNQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-11-5-7-14(8-6-11)19-15-16(21)20(18(24)25-15)10-12-3-2-4-13(9-12)17(22)23/h2-9,15,19H,10H2,1H3,(H,22,23).
What are the key properties of 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid has a molecular weight of 356.40 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 660399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).