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

C14H16N2O4S — CID 18106696

IUPACmethyl 4-[[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CN2CCSC2=O)cc1
InChIInChI=1S/C14H16N2O4S/c1-20-13(18)11-4-2-10(3-5-11)8-15-12(17)9-16-6-7-21-14(16)19/h2-5H,6-9H2,1H3,(H,15,17)
InChIKeyOHHIMJNYGPOLBP-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.26
Rot. Bonds5

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

methyl 4-[[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]benzoate (PubChem CID 18106696) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 4-[[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]benzoate
PubChem CID18106696
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namemethyl 4-[[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CN2CCSC2=O)cc1
InChIInChI=1S/C14H16N2O4S/c1-20-13(18)11-4-2-10(3-5-11)8-15-12(17)9-16-6-7-21-14(16)19/h2-5H,6-9H2,1H3,(H,15,17)
InChIKeyOHHIMJNYGPOLBP-UHFFFAOYSA-N
XLogP1.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[[2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyacetyl]amino]methyl]benzoate
CID 8776705
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7632012
methyl 4-[[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]methyl]benzoate
CID 18280729
methyl 2-methoxy-5-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]benzoate
CID 18113018
N-[[4-(hydroxymethyl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 107232666
N-[2-(methylamino)ethyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 119504103
methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 43410731
2-(2-oxo-1,3-thiazolidin-3-yl)-N-[(2R)-2-phenylpropyl]acetamide
CID 9089962
methyl 4-[[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]methyl]benzoate
CID 9300602
methyl 4-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzoate;hydrobromide
CID 18558732
methyl 4-[[[2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoate
CID 7181118
methyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate
CID 65466652

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]benzoate (CID 18106696) is methyl 4-[[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CN2CCSC2=O)cc1.
What is the InChIKey of methyl 4-[[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]benzoate?
The InChIKey is OHHIMJNYGPOLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-20-13(18)11-4-2-10(3-5-11)8-15-12(17)9-16-6-7-21-14(16)19/h2-5H,6-9H2,1H3,(H,15,17).
What are the key properties of methyl 4-[[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]benzoate?
methyl 4-[[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]benzoate has a molecular weight of 308.36 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 18106696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).