methyl 3-benzyl-1,3-thiazolidine-4-carboxylate;3-propanoyl-1,3-thiazolidine-4-carboxylic acid

C19H26N2O5S2 — CID 159766642

IUPACmethyl 3-benzyl-1,3-thiazolidine-4-carboxylate;3-propanoyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC(=O)N1CSCC1C(=O)O.COC(=O)C1CSCN1Cc1ccccc1
InChIInChI=1S/C12H15NO2S.C7H11NO3S/c1-15-12(14)11-8-16-9-13(11)7-10-5-3-2-4-6-10;1-2-6(9)8-4-12-3-5(8)7(10)11/h2-6,11H,7-9H2,1H3;5H,2-4H2,1H3,(H,10,11)
InChIKeyNFOXCAFWYBAKHI-UHFFFAOYSA-N
MW426.56 g/mol
LogP2.12
Rot. Bonds5

About methyl 3-benzyl-1,3-thiazolidine-4-carboxylate;3-propanoyl-1,3-thiazolidine-4-carboxylic acid

methyl 3-benzyl-1,3-thiazolidine-4-carboxylate;3-propanoyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 159766642) has the molecular formula C19H26N2O5S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is methyl 3-benzyl-1,3-thiazolidine-4-carboxylate;3-propanoyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Namemethyl 3-benzyl-1,3-thiazolidine-4-carboxylate;3-propanoyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID159766642
Molecular FormulaC19H26N2O5S2
Molecular Weight426.56 g/mol
Exact Mass426.13
IUPAC Namemethyl 3-benzyl-1,3-thiazolidine-4-carboxylate;3-propanoyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC(=O)N1CSCC1C(=O)O.COC(=O)C1CSCN1Cc1ccccc1
InChIInChI=1S/C12H15NO2S.C7H11NO3S/c1-15-12(14)11-8-16-9-13(11)7-10-5-3-2-4-6-10;1-2-6(9)8-4-12-3-5(8)7(10)11/h2-6,11H,7-9H2,1H3;5H,2-4H2,1H3,(H,10,11)
InChIKeyNFOXCAFWYBAKHI-UHFFFAOYSA-N
XLogP2.12
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
3-(2-phenoxyacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 24700572
methyl (4R)-3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,3-thiazolidine-4-carboxylate
CID 95989117
methyl (4R)-3-[[(4R)-4-methoxycarbonyl-1,3-thiazolidin-3-yl]methyl]-1,3-thiazolidine-4-carboxylate
CID 11833733
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
(4R)-3-[2-(3-methylphenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 53211524
(4R)-3-[2-(3-chlorophenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 55083785
N-(2-aminoethyl)-N-(2-phenylethyl)-3-propanoyl-1,3-thiazolidine-4-carboxamide
CID 120884710
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
(4R)-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143162
methyl 3-(hydroxymethyl)-1,3-thiazolidine-4-carboxylate
CID 86153682

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-1,3-thiazolidine-4-carboxylate;3-propanoyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of methyl 3-benzyl-1,3-thiazolidine-4-carboxylate;3-propanoyl-1,3-thiazolidine-4-carboxylic acid (CID 159766642) is methyl 3-benzyl-1,3-thiazolidine-4-carboxylate;3-propanoyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for methyl 3-benzyl-1,3-thiazolidine-4-carboxylate;3-propanoyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for methyl 3-benzyl-1,3-thiazolidine-4-carboxylate;3-propanoyl-1,3-thiazolidine-4-carboxylic acid is CCC(=O)N1CSCC1C(=O)O.COC(=O)C1CSCN1Cc1ccccc1.
What is the InChIKey of methyl 3-benzyl-1,3-thiazolidine-4-carboxylate;3-propanoyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is NFOXCAFWYBAKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S.C7H11NO3S/c1-15-12(14)11-8-16-9-13(11)7-10-5-3-2-4-6-10;1-2-6(9)8-4-12-3-5(8)7(10)11/h2-6,11H,7-9H2,1H3;5H,2-4H2,1H3,(H,10,11).
What are the key properties of methyl 3-benzyl-1,3-thiazolidine-4-carboxylate;3-propanoyl-1,3-thiazolidine-4-carboxylic acid?
methyl 3-benzyl-1,3-thiazolidine-4-carboxylate;3-propanoyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 426.56 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-1,3-thiazolidine-4-carboxylate;3-propanoyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 159766642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).