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

C20H19N3O5S — CID 3333952

IUPAC3-[[5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESCc1ccc(N(CC(N)=O)C2SC(=O)N(Cc3cccc(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C20H19N3O5S/c1-12-5-7-15(8-6-12)22(11-16(21)24)18-17(25)23(20(28)29-18)10-13-3-2-4-14(9-13)19(26)27/h2-9,18H,10-11H2,1H3,(H2,21,24)(H,26,27)
InChIKeyZMEXYPHYNNHILJ-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.21
Rot. Bonds7

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

3-[[5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (PubChem CID 3333952) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 3-[[5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
PubChem CID3333952
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name3-[[5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESCc1ccc(N(CC(N)=O)C2SC(=O)N(Cc3cccc(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C20H19N3O5S/c1-12-5-7-15(8-6-12)22(11-16(21)24)18-17(25)23(20(28)29-18)10-13-3-2-4-14(9-13)19(26)27/h2-9,18H,10-11H2,1H3,(H2,21,24)(H,26,27)
InChIKeyZMEXYPHYNNHILJ-UHFFFAOYSA-N
XLogP2.21
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (CID 3333952) is 3-[[5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is Cc1ccc(N(CC(N)=O)C2SC(=O)N(Cc3cccc(C(=O)O)c3)C2=O)cc1.
What is the InChIKey of 3-[[5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The InChIKey is ZMEXYPHYNNHILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-12-5-7-15(8-6-12)22(11-16(21)24)18-17(25)23(20(28)29-18)10-13-3-2-4-14(9-13)19(26)27/h2-9,18H,10-11H2,1H3,(H2,21,24)(H,26,27).
What are the key properties of 3-[[5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
3-[[5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid has a molecular weight of 413.46 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 3333952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).