3-(3-acetylsulfanyl-2-methylpropanoyl)-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid

C15H18N2O4S2 — CID 88784571

IUPAC3-(3-acetylsulfanyl-2-methylpropanoyl)-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1C(C(=O)O)CSC1c1ccncc1
InChIInChI=1S/C15H18N2O4S2/c1-9(7-22-10(2)18)13(19)17-12(15(20)21)8-23-14(17)11-3-5-16-6-4-11/h3-6,9,12,14H,7-8H2,1-2H3,(H,20,21)
InChIKeyQANKUPUJEDDYIE-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.02
Rot. Bonds5

About 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid

3-(3-acetylsulfanyl-2-methylpropanoyl)-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 88784571) has the molecular formula C15H18N2O4S2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-acetylsulfanyl-2-methylpropanoyl)-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid
PubChem CID88784571
Molecular FormulaC15H18N2O4S2
Molecular Weight354.45 g/mol
Exact Mass354.07
IUPAC Name3-(3-acetylsulfanyl-2-methylpropanoyl)-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1C(C(=O)O)CSC1c1ccncc1
InChIInChI=1S/C15H18N2O4S2/c1-9(7-22-10(2)18)13(19)17-12(15(20)21)8-23-14(17)11-3-5-16-6-4-11/h3-6,9,12,14H,7-8H2,1-2H3,(H,20,21)
InChIKeyQANKUPUJEDDYIE-UHFFFAOYSA-N
XLogP2.02
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid (CID 88784571) is 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid is CC(=O)SCC(C)C(=O)N1C(C(=O)O)CSC1c1ccncc1.
What is the InChIKey of 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is QANKUPUJEDDYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S2/c1-9(7-22-10(2)18)13(19)17-12(15(20)21)8-23-14(17)11-3-5-16-6-4-11/h3-6,9,12,14H,7-8H2,1-2H3,(H,20,21).
What are the key properties of 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid?
3-(3-acetylsulfanyl-2-methylpropanoyl)-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 88784571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).