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

C11H16N4O3S — CID 55236877

IUPAC2-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)Cn1cncn1
InChIInChI=1S/C11H16N4O3S/c1-7(2)10-15(8(4-19-10)11(17)18)9(16)3-14-6-12-5-13-14/h5-8,10H,3-4H2,1-2H3,(H,17,18)
InChIKeyKOVKZVUIKPBWPF-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.29
Rot. Bonds4

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

2-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 55236877) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID55236877
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Name2-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)Cn1cncn1
InChIInChI=1S/C11H16N4O3S/c1-7(2)10-15(8(4-19-10)11(17)18)9(16)3-14-6-12-5-13-14/h5-8,10H,3-4H2,1-2H3,(H,17,18)
InChIKeyKOVKZVUIKPBWPF-UHFFFAOYSA-N
XLogP0.29
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid (CID 55236877) is 2-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid is CC(C)C1SCC(C(=O)O)N1C(=O)Cn1cncn1.
What is the InChIKey of 2-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is KOVKZVUIKPBWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S/c1-7(2)10-15(8(4-19-10)11(17)18)9(16)3-14-6-12-5-13-14/h5-8,10H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
2-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 55236877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).