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

C19H16N3O5S- — CID 6975261

IUPAC3-[[(5R)-5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
SMILESNC(=O)CN(c1ccccc1)[C@@H]1SC(=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)/p-1/t17-/m1/s1
InChIKeyHRMWNRCLZKVMTL-QGZVFWFLSA-M
MW398.42 g/mol
LogP0.56
Rot. Bonds7

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

3-[[(5R)-5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (PubChem CID 6975261) has the molecular formula C19H16N3O5S- and a molecular weight of 398.42 g/mol. Its IUPAC name is 3-[[(5R)-5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Name3-[[(5R)-5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
PubChem CID6975261
Molecular FormulaC19H16N3O5S-
Molecular Weight398.42 g/mol
Exact Mass398.08
IUPAC Name3-[[(5R)-5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
SMILESNC(=O)CN(c1ccccc1)[C@@H]1SC(=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)/p-1/t17-/m1/s1
InChIKeyHRMWNRCLZKVMTL-QGZVFWFLSA-M
XLogP0.56
TPSA123.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 4162031
3-[[(5S)-5-(N-(2-amino-2-oxoethyl)-4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 6975263
3-[[(5S)-5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 6975260
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-[(N-carbamoylanilino)methyl]benzoic acid
CID 67799196
sodium 3-[3-[(N-benzoylanilino)methyl]phenyl]benzoate
CID 23694668
2-(2-methyl-N-[(5R)-3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]anilino)acetamide
CID 7362246
methyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 3407956
4-[[(5S)-5-(2-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 7162204

Frequently Asked Questions

What is the IUPAC name of 3-[[(5R)-5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The IUPAC name of 3-[[(5R)-5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (CID 6975261) is 3-[[(5R)-5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate.
What is the SMILES notation for 3-[[(5R)-5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The canonical SMILES for 3-[[(5R)-5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate is NC(=O)CN(c1ccccc1)[C@@H]1SC(=O)N(Cc2cccc(C(=O)[O-])c2)C1=O.
What is the InChIKey of 3-[[(5R)-5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The InChIKey is HRMWNRCLZKVMTL-QGZVFWFLSA-M. 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)/p-1/t17-/m1/s1.
What are the key properties of 3-[[(5R)-5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
3-[[(5R)-5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate has a molecular weight of 398.42 g/mol, XLogP of 0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5R)-5-(N-(2-amino-2-oxoethyl)anilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate is sourced from PubChem (CID 6975261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).