methyl 2-methoxy-5-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]benzoate

C16H20N2O5S — CID 18113018

IUPACmethyl 2-methoxy-5-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)CCN2CCSC2=O)ccc1OC
InChIInChI=1S/C16H20N2O5S/c1-22-13-4-3-11(9-12(13)15(20)23-2)10-17-14(19)5-6-18-7-8-24-16(18)21/h3-4,9H,5-8,10H2,1-2H3,(H,17,19)
InChIKeyDCFMPSXJRXMQHP-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.66
Rot. Bonds7

About methyl 2-methoxy-5-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]benzoate

methyl 2-methoxy-5-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]benzoate (PubChem CID 18113018) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is methyl 2-methoxy-5-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]benzoate
PubChem CID18113018
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Namemethyl 2-methoxy-5-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)CCN2CCSC2=O)ccc1OC
InChIInChI=1S/C16H20N2O5S/c1-22-13-4-3-11(9-12(13)15(20)23-2)10-17-14(19)5-6-18-7-8-24-16(18)21/h3-4,9H,5-8,10H2,1-2H3,(H,17,19)
InChIKeyDCFMPSXJRXMQHP-UHFFFAOYSA-N
XLogP1.66
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(hydroxymethyl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 107232666
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18108119
3-(2-oxo-1,3-thiazolidin-3-yl)-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 114182021
3-(2-oxo-1,3-thiazolidin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 18105827
methyl 2-methoxy-5-[[[2-(methylamino)acetyl]amino]methyl]benzoate
CID 119726463
methyl 4-[[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]benzoate
CID 18106696
methyl 5-[[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]methyl]-2-methoxybenzoate
CID 27819912
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18119409
3-(2-oxo-1,3-thiazolidin-3-yl)-N-propylpropanamide
CID 60682333
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18120256
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 55681416
N-[(2-fluorophenyl)methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 9245524

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]benzoate?
The IUPAC name of methyl 2-methoxy-5-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]benzoate (CID 18113018) is methyl 2-methoxy-5-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-methoxy-5-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]benzoate?
The canonical SMILES for methyl 2-methoxy-5-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]benzoate is COC(=O)c1cc(CNC(=O)CCN2CCSC2=O)ccc1OC.
What is the InChIKey of methyl 2-methoxy-5-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]benzoate?
The InChIKey is DCFMPSXJRXMQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-22-13-4-3-11(9-12(13)15(20)23-2)10-17-14(19)5-6-18-7-8-24-16(18)21/h3-4,9H,5-8,10H2,1-2H3,(H,17,19).
What are the key properties of methyl 2-methoxy-5-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]benzoate?
methyl 2-methoxy-5-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]benzoate has a molecular weight of 352.41 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]benzoate is sourced from PubChem (CID 18113018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).