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

C13H12N2O5S — CID 648832

IUPACmethyl 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C13H12N2O5S/c1-20-12(18)8-2-4-9(5-3-8)14-10(16)6-15-11(17)7-21-13(15)19/h2-5H,6-7H2,1H3,(H,14,16)
InChIKeyJHBAEKMUGKUYII-UHFFFAOYSA-N
MW308.31 g/mol
LogP1.11
Rot. Bonds4

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

methyl 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate (PubChem CID 648832) has the molecular formula C13H12N2O5S and a molecular weight of 308.31 g/mol. Its IUPAC name is methyl 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate
PubChem CID648832
Molecular FormulaC13H12N2O5S
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC Namemethyl 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C13H12N2O5S/c1-20-12(18)8-2-4-9(5-3-8)14-10(16)6-15-11(17)7-21-13(15)19/h2-5H,6-7H2,1H3,(H,14,16)
InChIKeyJHBAEKMUGKUYII-UHFFFAOYSA-N
XLogP1.11
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate (CID 648832) is methyl 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2C(=O)CSC2=O)cc1.
What is the InChIKey of methyl 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate?
The InChIKey is JHBAEKMUGKUYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-20-12(18)8-2-4-9(5-3-8)14-10(16)6-15-11(17)7-21-13(15)19/h2-5H,6-7H2,1H3,(H,14,16).
What are the key properties of methyl 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate?
methyl 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate has a molecular weight of 308.31 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 648832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).