methyl 2-[[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoyl]amino]acetate

C16H19N3O5S — CID 51241311

IUPACmethyl 2-[[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)CCN2CCSC2=O)cc1
InChIInChI=1S/C16H19N3O5S/c1-24-14(21)10-17-15(22)11-2-4-12(5-3-11)18-13(20)6-7-19-8-9-25-16(19)23/h2-5H,6-10H2,1H3,(H,17,22)(H,18,20)
InChIKeyJWRXIRJRBHLMGO-UHFFFAOYSA-N
MW365.41 g/mol
LogP1.09
Rot. Bonds7

About methyl 2-[[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoyl]amino]acetate

methyl 2-[[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoyl]amino]acetate (PubChem CID 51241311) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is methyl 2-[[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoyl]amino]acetate
PubChem CID51241311
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Namemethyl 2-[[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)CCN2CCSC2=O)cc1
InChIInChI=1S/C16H19N3O5S/c1-24-14(21)10-17-15(22)11-2-4-12(5-3-11)18-13(20)6-7-19-8-9-25-16(19)23/h2-5H,6-10H2,1H3,(H,17,22)(H,18,20)
InChIKeyJWRXIRJRBHLMGO-UHFFFAOYSA-N
XLogP1.09
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.09
H-Bond Donors ≤ 52
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]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 64795223
methyl 2-[[4-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]benzoyl]amino]acetate
CID 46538899
N-(4-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 47120394
N-[4-(dimethylsulfamoyl)phenyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18093524
methyl 2-[[4-(propanoylamino)benzoyl]amino]acetate
CID 2985304
methyl 6-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]hexanoate
CID 43408442
N-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 55653197
N-(2-methoxyphenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18093399
methyl 2-[[4-[(4-iodobenzoyl)amino]benzoyl]amino]acetate
CID 46828278
methyl 2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]acetate
CID 9049144
N-(3-chlorophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 17487300
4-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]benzamide
CID 9076240

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoyl]amino]acetate (CID 51241311) is methyl 2-[[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(NC(=O)CCN2CCSC2=O)cc1.
What is the InChIKey of methyl 2-[[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoyl]amino]acetate?
The InChIKey is JWRXIRJRBHLMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-24-14(21)10-17-15(22)11-2-4-12(5-3-11)18-13(20)6-7-19-8-9-25-16(19)23/h2-5H,6-10H2,1H3,(H,17,22)(H,18,20).
What are the key properties of methyl 2-[[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoyl]amino]acetate?
methyl 2-[[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoyl]amino]acetate has a molecular weight of 365.41 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoyl]amino]acetate is sourced from PubChem (CID 51241311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).