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

C20H18N3O5S- — CID 6975263

IUPAC3-[[(5S)-5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
SMILESCc1ccc(N(CC(N)=O)[C@H]2SC(=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)/p-1/t18-/m0/s1
InChIKeyZMEXYPHYNNHILJ-SFHVURJKSA-M
MW412.45 g/mol
LogP0.87
Rot. Bonds7

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

3-[[(5S)-5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (PubChem CID 6975263) has the molecular formula C20H18N3O5S- and a molecular weight of 412.45 g/mol. Its IUPAC name is 3-[[(5S)-5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Name3-[[(5S)-5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
PubChem CID6975263
Molecular FormulaC20H18N3O5S-
Molecular Weight412.45 g/mol
Exact Mass412.10
IUPAC Name3-[[(5S)-5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
SMILESCc1ccc(N(CC(N)=O)[C@H]2SC(=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)/p-1/t18-/m0/s1
InChIKeyZMEXYPHYNNHILJ-SFHVURJKSA-M
XLogP0.87
TPSA123.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

3-[[(5R)-5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 6975261
3-[[5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 4162031
2-(4-methyl-N-[(5R)-3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]anilino)acetamide
CID 1425019
3-[[(5S)-5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 6975260
methyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 3407956
2-(2-methyl-N-[(5R)-3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]anilino)acetamide
CID 7362246
methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate
CID 3809599
3-[(3-acetyl-2,5-dimethylpyrrol-1-yl)methyl]benzoate
CID 7442020
4-[[(5S)-5-(2-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 7162204
3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
CID 7731250
3-ethyl-5-(N-ethylanilino)-1,3-thiazolidine-2,4-dione
CID 16643933
5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 4640829

Frequently Asked Questions

What is the IUPAC name of 3-[[(5S)-5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The IUPAC name of 3-[[(5S)-5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (CID 6975263) is 3-[[(5S)-5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate.
What is the SMILES notation for 3-[[(5S)-5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The canonical SMILES for 3-[[(5S)-5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate is Cc1ccc(N(CC(N)=O)[C@H]2SC(=O)N(Cc3cccc(C(=O)[O-])c3)C2=O)cc1.
What is the InChIKey of 3-[[(5S)-5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The InChIKey is ZMEXYPHYNNHILJ-SFHVURJKSA-M. 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)/p-1/t18-/m0/s1.
What are the key properties of 3-[[(5S)-5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
3-[[(5S)-5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate has a molecular weight of 412.45 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S)-5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate is sourced from PubChem (CID 6975263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).