3-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid

C11H16N4O3S2 — CID 43359537

IUPAC3-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)n1cnnc1SCC(=O)N1CSCC1C(=O)O
InChIInChI=1S/C11H16N4O3S2/c1-7(2)14-5-12-13-11(14)20-4-9(16)15-6-19-3-8(15)10(17)18/h5,7-8H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyOLPHDBBPAXFMSC-UHFFFAOYSA-N
MW316.41 g/mol
LogP0.94
Rot. Bonds5

About 3-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid

3-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43359537) has the molecular formula C11H16N4O3S2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 3-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID43359537
Molecular FormulaC11H16N4O3S2
Molecular Weight316.41 g/mol
Exact Mass316.07
IUPAC Name3-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)n1cnnc1SCC(=O)N1CSCC1C(=O)O
InChIInChI=1S/C11H16N4O3S2/c1-7(2)14-5-12-13-11(14)20-4-9(16)15-6-19-3-8(15)10(17)18/h5,7-8H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyOLPHDBBPAXFMSC-UHFFFAOYSA-N
XLogP0.94
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid with MolForge

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Related Compounds

3-[2-(Tetrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 24710137
(4R)-3-[2-(tetrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 28214219
(4R)-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 28791237
(4R)-3-[2-(1,2,4-triazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 28791269
2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetic acid
CID 43132287
1-[2-[(4-Propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid
CID 43170957
3-[2-(1,2,4-Triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43211283
3-[3-(1,2,4-Triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43211285
3-[2-(1,2,4-Triazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43211292
2-[Methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid
CID 43241062
2-[[2-[(4-Propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid
CID 43244981
2-[[2-[(4-Propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
CID 43244982

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid (CID 43359537) is 3-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid is CC(C)n1cnnc1SCC(=O)N1CSCC1C(=O)O.
What is the InChIKey of 3-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is OLPHDBBPAXFMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S2/c1-7(2)14-5-12-13-11(14)20-4-9(16)15-6-19-3-8(15)10(17)18/h5,7-8H,3-4,6H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid?
3-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 316.41 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43359537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).