2-Thiazolyl-DL-alanine

C6H8N2O2S — CID 21872914

IUPAC2-amino-2-(1,3-thiazol-2-yl)propanoic acid
SMILESCC(C1=NC=CS1)(C(=O)O)N
InChIInChI=1S/C6H8N2O2S/c1-6(7,5(9)10)4-8-2-3-11-4/h2-3H,7H2,1H3,(H,9,10)
InChIKeyDMSVGDIWEWBOGO-UHFFFAOYSA-N
MW172.21 g/mol
LogP-2.40
Rot. Bonds2

About 2-Thiazolyl-DL-alanine

2-Thiazolyl-DL-alanine (PubChem CID 21872914) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is 2-amino-2-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-Thiazolyl-DL-alanine
PubChem CID21872914
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name2-amino-2-(1,3-thiazol-2-yl)propanoic acid
SMILESCC(C1=NC=CS1)(C(=O)O)N
InChIInChI=1S/C6H8N2O2S/c1-6(7,5(9)10)4-8-2-3-11-4/h2-3H,7H2,1H3,(H,9,10)
InChIKeyDMSVGDIWEWBOGO-UHFFFAOYSA-N
XLogP-2.40
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity176

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 5-2.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-Thiazolyl-DL-alanine?
The IUPAC name of 2-Thiazolyl-DL-alanine (CID 21872914) is 2-amino-2-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 2-Thiazolyl-DL-alanine?
The canonical SMILES for 2-Thiazolyl-DL-alanine is CC(C1=NC=CS1)(C(=O)O)N.
What is the InChIKey of 2-Thiazolyl-DL-alanine?
The InChIKey is DMSVGDIWEWBOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-6(7,5(9)10)4-8-2-3-11-4/h2-3H,7H2,1H3,(H,9,10).
What are the key properties of 2-Thiazolyl-DL-alanine?
2-Thiazolyl-DL-alanine has a molecular weight of 172.21 g/mol, XLogP of -2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Thiazolyl-DL-alanine is sourced from PubChem (CID 21872914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).