3-hexadecanoyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid

C22H39NO5S — CID 89482680

IUPAC3-hexadecanoyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid
SMILESCCCCCCCCCCCCCCCC(=O)N1C(C(=O)O)CSC1(C)C(=O)O
InChIInChI=1S/C22H39NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(24)23-18(20(25)26)17-29-22(23,2)21(27)28/h18H,3-17H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyVKKSWGYSMDXWDU-UHFFFAOYSA-N
MW429.62 g/mol
LogP5.30
Rot. Bonds16

About 3-hexadecanoyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid

3-hexadecanoyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid (PubChem CID 89482680) has the molecular formula C22H39NO5S and a molecular weight of 429.62 g/mol. Its IUPAC name is 3-hexadecanoyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name3-hexadecanoyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid
PubChem CID89482680
Molecular FormulaC22H39NO5S
Molecular Weight429.62 g/mol
Exact Mass429.25
IUPAC Name3-hexadecanoyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid
SMILESCCCCCCCCCCCCCCCC(=O)N1C(C(=O)O)CSC1(C)C(=O)O
InChIInChI=1S/C22H39NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(24)23-18(20(25)26)17-29-22(23,2)21(27)28/h18H,3-17H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyVKKSWGYSMDXWDU-UHFFFAOYSA-N
XLogP5.30
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.62
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-3-acetyl-2-undecyl-1,3-thiazolidine-4-carboxylic acid
CID 2727681
3-Acetyl-2-undecyl-1,3-thiazolidine-4-carboxylic acid
CID 3734987
(4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 24808865
(4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 25187609
2,2-Dimethyl-3-octanoyl-1,3-thiazolidine-4-carboxylic acid
CID 91713211
(4R)-3-(7-carboxyheptanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 12837129
2-(5-Heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 15665779
2-(Hexadecanoylamino)-3-hexadecanoylsulfanylpropanoic acid
CID 18780352
1-(11-Ethylsulfanylundecanoyl)pyrrolidine-2-carboxylic acid
CID 19737362
3-(Carboxymethylsulfanyl)-2-(dodecanoylamino)propanoic acid
CID 20495605
3-(Carboxymethylsulfanyl)-2-(tetradecanoylamino)propanoic acid
CID 21322486
3-Acetyl-2,2-dihexyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 21512088

Frequently Asked Questions

What is the IUPAC name of 3-hexadecanoyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid?
The IUPAC name of 3-hexadecanoyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid (CID 89482680) is 3-hexadecanoyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid.
What is the SMILES notation for 3-hexadecanoyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid?
The canonical SMILES for 3-hexadecanoyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid is CCCCCCCCCCCCCCCC(=O)N1C(C(=O)O)CSC1(C)C(=O)O.
What is the InChIKey of 3-hexadecanoyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid?
The InChIKey is VKKSWGYSMDXWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(24)23-18(20(25)26)17-29-22(23,2)21(27)28/h18H,3-17H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 3-hexadecanoyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid?
3-hexadecanoyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid has a molecular weight of 429.62 g/mol, XLogP of 5.30, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecanoyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 89482680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).