3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2,2-dimethylpropanoic acid

C8H12N2O2S2 — CID 86637879

IUPAC3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1cnc(N)s1)C(=O)O
InChIInChI=1S/C8H12N2O2S2/c1-8(2,6(11)12)4-13-5-3-10-7(9)14-5/h3H,4H2,1-2H3,(H2,9,10)(H,11,12)
InChIKeyUZDHMTULQOZOMY-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.93
Rot. Bonds4

About 3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2,2-dimethylpropanoic acid

3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2,2-dimethylpropanoic acid (PubChem CID 86637879) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2,2-dimethylpropanoic acid
PubChem CID86637879
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Name3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1cnc(N)s1)C(=O)O
InChIInChI=1S/C8H12N2O2S2/c1-8(2,6(11)12)4-13-5-3-10-7(9)14-5/h3H,4H2,1-2H3,(H2,9,10)(H,11,12)
InChIKeyUZDHMTULQOZOMY-UHFFFAOYSA-N
XLogP1.93
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2,2-dimethylpropanoic acid (CID 86637879) is 3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2,2-dimethylpropanoic acid is CC(C)(CSc1cnc(N)s1)C(=O)O.
What is the InChIKey of 3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2,2-dimethylpropanoic acid?
The InChIKey is UZDHMTULQOZOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-8(2,6(11)12)4-13-5-3-10-7(9)14-5/h3H,4H2,1-2H3,(H2,9,10)(H,11,12).
What are the key properties of 3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2,2-dimethylpropanoic acid?
3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2,2-dimethylpropanoic acid has a molecular weight of 232.33 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 86637879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).