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

C17H23NO3S2 — CID 3743052

IUPACmethyl 4-[3-(2-tert-butylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2SCC(=O)N2CCSC(C)(C)C)cc1
InChIInChI=1S/C17H23NO3S2/c1-17(2,3)23-10-9-18-14(19)11-22-15(18)12-5-7-13(8-6-12)16(20)21-4/h5-8,15H,9-11H2,1-4H3
InChIKeyJIQOWGOKTBRFKJ-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.58
Rot. Bonds5

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

methyl 4-[3-(2-tert-butylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate (PubChem CID 3743052) has the molecular formula C17H23NO3S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is methyl 4-[3-(2-tert-butylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-tert-butylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate
PubChem CID3743052
Molecular FormulaC17H23NO3S2
Molecular Weight353.51 g/mol
Exact Mass353.11
IUPAC Namemethyl 4-[3-(2-tert-butylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2SCC(=O)N2CCSC(C)(C)C)cc1
InChIInChI=1S/C17H23NO3S2/c1-17(2,3)23-10-9-18-14(19)11-22-15(18)12-5-7-13(8-6-12)16(20)21-4/h5-8,15H,9-11H2,1-4H3
InChIKeyJIQOWGOKTBRFKJ-UHFFFAOYSA-N
XLogP3.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[3-(2-acetamidoethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate
CID 5220379
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-[3-[(2,6-difluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzoate
CID 3716378
3-(2-tert-butylsulfanylethyl)-2-(3-chlorophenyl)-1,3-thiazolidin-4-one
CID 3447829
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
3-[2-(2-hydroxyethylsulfanyl)ethyl]-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 3832795
methyl 3-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanoate
CID 3402208
dimethyl 2-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzene-1,4-dicarboxylate
CID 21372555
methyl 3-[3-(2-ethylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]-1H-indole-6-carboxylate
CID 3869284

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-tert-butylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[3-(2-tert-butylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate (CID 3743052) is methyl 4-[3-(2-tert-butylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(2-tert-butylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-(2-tert-butylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate is COC(=O)c1ccc(C2SCC(=O)N2CCSC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[3-(2-tert-butylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate?
The InChIKey is JIQOWGOKTBRFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S2/c1-17(2,3)23-10-9-18-14(19)11-22-15(18)12-5-7-13(8-6-12)16(20)21-4/h5-8,15H,9-11H2,1-4H3.
What are the key properties of methyl 4-[3-(2-tert-butylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate?
methyl 4-[3-(2-tert-butylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate has a molecular weight of 353.51 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-tert-butylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate is sourced from PubChem (CID 3743052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).