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

C15H18N2O4S — CID 5220379

IUPACmethyl 4-[3-(2-acetamidoethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2SCC(=O)N2CCNC(C)=O)cc1
InChIInChI=1S/C15H18N2O4S/c1-10(18)16-7-8-17-13(19)9-22-14(17)11-3-5-12(6-4-11)15(20)21-2/h3-6,14H,7-9H2,1-2H3,(H,16,18)
InChIKeyYERKJYCNSCPVBM-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.18
Rot. Bonds5

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

methyl 4-[3-(2-acetamidoethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate (PubChem CID 5220379) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is methyl 4-[3-(2-acetamidoethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-acetamidoethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate
PubChem CID5220379
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Namemethyl 4-[3-(2-acetamidoethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2SCC(=O)N2CCNC(C)=O)cc1
InChIInChI=1S/C15H18N2O4S/c1-10(18)16-7-8-17-13(19)9-22-14(17)11-3-5-12(6-4-11)15(20)21-2/h3-6,14H,7-9H2,1-2H3,(H,16,18)
InChIKeyYERKJYCNSCPVBM-UHFFFAOYSA-N
XLogP1.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-(4-methylsulfanylphenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 3398219
N-[2-[2-(4-cyanophenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 3704041
methyl 4-[3-(2-tert-butylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate
CID 3743052
methyl 4-[3-[(2,6-difluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzoate
CID 3716378
methyl 4-[4-oxo-3-(2,2,2-trifluoroethyl)-1,3-thiazolidin-2-yl]benzoate
CID 3317359
methyl 4-[4-oxo-3-(2-pyridin-3-ylethyl)-1,3-thiazolidin-2-yl]benzoate
CID 3712596
methyl 4-[[4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate
CID 982903
methyl 4-[3-[(5-methylpyrazin-2-yl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzoate
CID 3676662
methyl 4-[3-[(2,4-difluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzoate
CID 3399752
N-(2-methoxyethyl)-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 3149481
N-[4-[3-(3-ethoxypropyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]acetamide
CID 3847513
methyl 3-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanoate
CID 3402208

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-acetamidoethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[3-(2-acetamidoethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate (CID 5220379) is methyl 4-[3-(2-acetamidoethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(2-acetamidoethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-(2-acetamidoethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate is COC(=O)c1ccc(C2SCC(=O)N2CCNC(C)=O)cc1.
What is the InChIKey of methyl 4-[3-(2-acetamidoethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate?
The InChIKey is YERKJYCNSCPVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-10(18)16-7-8-17-13(19)9-22-14(17)11-3-5-12(6-4-11)15(20)21-2/h3-6,14H,7-9H2,1-2H3,(H,16,18).
What are the key properties of methyl 4-[3-(2-acetamidoethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate?
methyl 4-[3-(2-acetamidoethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate has a molecular weight of 322.39 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-acetamidoethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate is sourced from PubChem (CID 5220379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).