3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid

C6H6N2O3S — CID 12655699

IUPAC3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid
SMILESO=C(O)CC(=O)Nc1nccs1
InChIInChI=1S/C6H6N2O3S/c9-4(3-5(10)11)8-6-7-1-2-12-6/h1-2H,3H2,(H,10,11)(H,7,8,9)
InChIKeyBCETWEVGXCGUAQ-UHFFFAOYSA-N
MW186.19 g/mol
LogP0.56
Rot. Bonds3

About 3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid

3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid (PubChem CID 12655699) has the molecular formula C6H6N2O3S and a molecular weight of 186.19 g/mol. Its IUPAC name is 3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid
PubChem CID12655699
Molecular FormulaC6H6N2O3S
Molecular Weight186.19 g/mol
Exact Mass186.01
IUPAC Name3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid
SMILESO=C(O)CC(=O)Nc1nccs1
InChIInChI=1S/C6H6N2O3S/c9-4(3-5(10)11)8-6-7-1-2-12-6/h1-2H,3H2,(H,10,11)(H,7,8,9)
InChIKeyBCETWEVGXCGUAQ-UHFFFAOYSA-N
XLogP0.56
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid?
The IUPAC name of 3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid (CID 12655699) is 3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid.
What is the SMILES notation for 3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid?
The canonical SMILES for 3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid is O=C(O)CC(=O)Nc1nccs1.
What is the InChIKey of 3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid?
The InChIKey is BCETWEVGXCGUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3S/c9-4(3-5(10)11)8-6-7-1-2-12-6/h1-2H,3H2,(H,10,11)(H,7,8,9).
What are the key properties of 3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid?
3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid has a molecular weight of 186.19 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid is sourced from PubChem (CID 12655699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).