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

C19H17N3O5S — CID 4162031

IUPAC3-[[5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESNC(=O)CN(c1ccccc1)C1SC(=O)N(Cc2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C19H17N3O5S/c20-15(23)11-21(14-7-2-1-3-8-14)17-16(24)22(19(27)28-17)10-12-5-4-6-13(9-12)18(25)26/h1-9,17H,10-11H2,(H2,20,23)(H,25,26)
InChIKeyHRMWNRCLZKVMTL-UHFFFAOYSA-N
MW399.43 g/mol
LogP1.90
Rot. Bonds7

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

3-[[5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (PubChem CID 4162031) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is 3-[[5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
PubChem CID4162031
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Name3-[[5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESNC(=O)CN(c1ccccc1)C1SC(=O)N(Cc2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C19H17N3O5S/c20-15(23)11-21(14-7-2-1-3-8-14)17-16(24)22(19(27)28-17)10-12-5-4-6-13(9-12)18(25)26/h1-9,17H,10-11H2,(H2,20,23)(H,25,26)
InChIKeyHRMWNRCLZKVMTL-UHFFFAOYSA-N
XLogP1.90
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[[(5S)-5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 6975263
3-[(N-carbamoylanilino)methyl]benzoic acid
CID 67799196
2-(4-methyl-N-[(5R)-3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]anilino)acetamide
CID 1425019
3-ethyl-5-(N-ethylanilino)-1,3-thiazolidine-2,4-dione
CID 16643933
methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate
CID 3809599
2-[[3-[(3-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
CID 4891450
3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid
CID 28824086
3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 1235875
3-[(2-oxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
CID 43649079
3-[[(5S)-5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 6975260
2-(2-methyl-N-[(5R)-3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]anilino)acetamide
CID 7362246

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (CID 4162031) is 3-[[5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is NC(=O)CN(c1ccccc1)C1SC(=O)N(Cc2cccc(C(=O)O)c2)C1=O.
What is the InChIKey of 3-[[5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The InChIKey is HRMWNRCLZKVMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S/c20-15(23)11-21(14-7-2-1-3-8-14)17-16(24)22(19(27)28-17)10-12-5-4-6-13(9-12)18(25)26/h1-9,17H,10-11H2,(H2,20,23)(H,25,26).
What are the key properties of 3-[[5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
3-[[5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid has a molecular weight of 399.43 g/mol, XLogP of 1.90, 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)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 4162031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).