ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

C14H14N2O5S — CID 1247940

IUPACethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@H]2SC(=O)NC2=O)cc1
InChIInChI=1S/C14H14N2O5S/c1-2-21-13(19)8-3-5-9(6-4-8)15-11(17)7-10-12(18)16-14(20)22-10/h3-6,10H,2,7H2,1H3,(H,15,17)(H,16,18,20)/t10-/m1/s1
InChIKeyCCULWTWZTGCKLB-SNVBAGLBSA-N
MW322.34 g/mol
LogP1.54
Rot. Bonds5

About ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (PubChem CID 1247940) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
PubChem CID1247940
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Nameethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@H]2SC(=O)NC2=O)cc1
InChIInChI=1S/C14H14N2O5S/c1-2-21-13(19)8-3-5-9(6-4-8)15-11(17)7-10-12(18)16-14(20)22-10/h3-6,10H,2,7H2,1H3,(H,15,17)(H,16,18,20)/t10-/m1/s1
InChIKeyCCULWTWZTGCKLB-SNVBAGLBSA-N
XLogP1.54
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-[4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl]acetamide
CID 2135569
2-(2,4-dioxo-1,3-thiazolidin-5-yl)-N-(4-methylphenyl)acetamide
CID 2888220
ethyl 4-[[2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135689425
4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 6982475
ethyl 4-[[2-[4-oxo-2-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 146674430
ethyl 4-[[2-[(2E)-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135707092
ethyl 4-[[2-[(2E)-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135659487
ethyl 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate
CID 3151731
ethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281827
ethyl 4-[[2-[(2E)-2-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135707035
ethyl 4-[[2-[(2E)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135706997
ethyl 4-[[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 18807677

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (CID 1247940) is ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C[C@H]2SC(=O)NC2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The InChIKey is CCULWTWZTGCKLB-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-2-21-13(19)8-3-5-9(6-4-8)15-11(17)7-10-12(18)16-14(20)22-10/h3-6,10H,2,7H2,1H3,(H,15,17)(H,16,18,20)/t10-/m1/s1.
What are the key properties of ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate has a molecular weight of 322.34 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 1247940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).