2-(2-amino-1,3-thiazol-3-ium-3-yl)acetic acid

C5H7N2O2S+ — CID 559541

IUPAC2-(2-amino-1,3-thiazol-3-ium-3-yl)acetic acid
SMILESNc1scc[n+]1CC(=O)O
InChIInChI=1S/C5H6N2O2S/c6-5-7(1-2-10-5)3-4(8)9/h1-2,6H,3H2,(H,8,9)/p+1
InChIKeyUGZFQKKKGOPZMG-UHFFFAOYSA-O
MW159.19 g/mol
LogP-0.30
Rot. Bonds2

About 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetic acid

2-(2-amino-1,3-thiazol-3-ium-3-yl)acetic acid (PubChem CID 559541) has the molecular formula C5H7N2O2S+ and a molecular weight of 159.19 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-3-ium-3-yl)acetic acid
PubChem CID559541
Molecular FormulaC5H7N2O2S+
Molecular Weight159.19 g/mol
Exact Mass159.02
IUPAC Name2-(2-amino-1,3-thiazol-3-ium-3-yl)acetic acid
SMILESNc1scc[n+]1CC(=O)O
InChIInChI=1S/C5H6N2O2S/c6-5-7(1-2-10-5)3-4(8)9/h1-2,6H,3H2,(H,8,9)/p+1
InChIKeyUGZFQKKKGOPZMG-UHFFFAOYSA-O
XLogP-0.30
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-Amino-1,3-thiazol-3-ium-3-yl)acetate
CID 2249315
2-((1,3-Thiazol-2-yl)amino)acetic acid
CID 302150
2-Thiazolealanine
CID 5488184
3-Azapentanedioic acid, 3-(2-thiazolyl)-
CID 3115033
1,3-Thiazol-2-amine;2,2,2-trifluoroacetic acid
CID 87375406
Ethyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate bromide
CID 15685236
Aminothiazole acetate
CID 87186563
Thiazol-2-amine bis(2,2,2-trifluoroacetate)
CID 86678231
Oxo(1,3-thiazol-2-ylamino)acetic acid
CID 23038953
2-[1,3-Thiazol-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258287
2-[1,3-Thiazol-2-yl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258827
3-(2-Amino-1,3-thiazol-3-ium-3-yl)propanoate
CID 24182271

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetic acid?
The IUPAC name of 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetic acid (CID 559541) is 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetic acid.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetic acid?
The canonical SMILES for 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetic acid is Nc1scc[n+]1CC(=O)O.
What is the InChIKey of 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetic acid?
The InChIKey is UGZFQKKKGOPZMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H6N2O2S/c6-5-7(1-2-10-5)3-4(8)9/h1-2,6H,3H2,(H,8,9)/p+1.
What are the key properties of 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetic acid?
2-(2-amino-1,3-thiazol-3-ium-3-yl)acetic acid has a molecular weight of 159.19 g/mol, XLogP of -0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetic acid is sourced from PubChem (CID 559541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).