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

C16H18N2O6S — CID 8776705

IUPACmethyl 4-[[[2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyacetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)COC(=O)CN2CCSC2=O)cc1
InChIInChI=1S/C16H18N2O6S/c1-23-15(21)12-4-2-11(3-5-12)8-17-13(19)10-24-14(20)9-18-6-7-25-16(18)22/h2-5H,6-10H2,1H3,(H,17,19)
InChIKeyQGXZMKFJCMRPJC-UHFFFAOYSA-N
MW366.40 g/mol
LogP0.80
Rot. Bonds7

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

methyl 4-[[[2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyacetyl]amino]methyl]benzoate (PubChem CID 8776705) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is methyl 4-[[[2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyacetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyacetyl]amino]methyl]benzoate
PubChem CID8776705
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC Namemethyl 4-[[[2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyacetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)COC(=O)CN2CCSC2=O)cc1
InChIInChI=1S/C16H18N2O6S/c1-23-15(21)12-4-2-11(3-5-12)8-17-13(19)10-24-14(20)9-18-6-7-25-16(18)22/h2-5H,6-10H2,1H3,(H,17,19)
InChIKeyQGXZMKFJCMRPJC-UHFFFAOYSA-N
XLogP0.80
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 50.80
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

methyl 4-[[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]benzoate
CID 18106696
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7632012
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003620
methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 43410731
1-O-methyl 4-O-[2-[(4-methylphenyl)methylamino]-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7296519
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55442754
[2-(2-acetylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7632168
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7631888
methyl 4-[[[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate
CID 8020683
methyl 4-[[[2-[2-[(4-fluorobenzoyl)amino]acetyl]oxyacetyl]amino]methyl]benzoate
CID 7878196
methyl 4-[[[2-[2-(2,6-dichlorophenyl)acetyl]oxyacetyl]amino]methyl]benzoate
CID 8013614
methyl 4-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]benzoate
CID 7727985

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyacetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyacetyl]amino]methyl]benzoate (CID 8776705) is methyl 4-[[[2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyacetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyacetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyacetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)COC(=O)CN2CCSC2=O)cc1.
What is the InChIKey of methyl 4-[[[2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyacetyl]amino]methyl]benzoate?
The InChIKey is QGXZMKFJCMRPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-23-15(21)12-4-2-11(3-5-12)8-17-13(19)10-24-14(20)9-18-6-7-25-16(18)22/h2-5H,6-10H2,1H3,(H,17,19).
What are the key properties of methyl 4-[[[2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyacetyl]amino]methyl]benzoate?
methyl 4-[[[2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyacetyl]amino]methyl]benzoate has a molecular weight of 366.40 g/mol, XLogP of 0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyacetyl]amino]methyl]benzoate is sourced from PubChem (CID 8776705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).