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

C15H15N3O6S — CID 108528193

IUPACmethyl 4-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)NCCN2C(=O)CSC2=O)cc1
InChIInChI=1S/C15H15N3O6S/c1-24-14(22)9-2-4-10(5-3-9)17-13(21)12(20)16-6-7-18-11(19)8-25-15(18)23/h2-5H,6-8H2,1H3,(H,16,20)(H,17,21)
InChIKeyISPJQMXSJPISHR-UHFFFAOYSA-N
MW365.37 g/mol
LogP0.22
Rot. Bonds5

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

methyl 4-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate (PubChem CID 108528193) has the molecular formula C15H15N3O6S and a molecular weight of 365.37 g/mol. Its IUPAC name is methyl 4-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate
PubChem CID108528193
Molecular FormulaC15H15N3O6S
Molecular Weight365.37 g/mol
Exact Mass365.07
IUPAC Namemethyl 4-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)NCCN2C(=O)CSC2=O)cc1
InChIInChI=1S/C15H15N3O6S/c1-24-14(22)9-2-4-10(5-3-9)17-13(21)12(20)16-6-7-18-11(19)8-25-15(18)23/h2-5H,6-8H2,1H3,(H,16,20)(H,17,21)
InChIKeyISPJQMXSJPISHR-UHFFFAOYSA-N
XLogP0.22
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(4-ethylphenyl)oxamide
CID 108522361
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(4-fluorophenyl)oxamide
CID 108512666
N'-[4-(diethylamino)phenyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
CID 108530630
N'-(4-cyanophenyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
CID 108519543
N'-(2,5-dimethoxyphenyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
CID 108512004
1-(4-tert-butylphenyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
CID 108884898
N'-(2,6-difluorophenyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
CID 108522144
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(2-propan-2-ylphenyl)oxamide
CID 108500644
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 7775542
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-prop-2-enyloxamide
CID 108526467
ethyl 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate
CID 1311845
methyl 4-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoylamino]benzoate
CID 9413559

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate (CID 108528193) is methyl 4-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(=O)NCCN2C(=O)CSC2=O)cc1.
What is the InChIKey of methyl 4-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate?
The InChIKey is ISPJQMXSJPISHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O6S/c1-24-14(22)9-2-4-10(5-3-9)17-13(21)12(20)16-6-7-18-11(19)8-25-15(18)23/h2-5H,6-8H2,1H3,(H,16,20)(H,17,21).
What are the key properties of methyl 4-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate?
methyl 4-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate has a molecular weight of 365.37 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108528193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).