3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid

C10H10N2O3S2 — CID 43237234

IUPAC3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C10H10N2O3S2/c13-8-5-7(6-16-3-1-9(14)15)11-10-12(8)2-4-17-10/h2,4-5H,1,3,6H2,(H,14,15)
InChIKeyQVBBZBVKGDYJKV-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.46
Rot. Bonds5

About 3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid

3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid (PubChem CID 43237234) has the molecular formula C10H10N2O3S2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
PubChem CID43237234
Molecular FormulaC10H10N2O3S2
Molecular Weight270.33 g/mol
Exact Mass270.01
IUPAC Name3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C10H10N2O3S2/c13-8-5-7(6-16-3-1-9(14)15)11-10-12(8)2-4-17-10/h2,4-5H,1,3,6H2,(H,14,15)
InChIKeyQVBBZBVKGDYJKV-UHFFFAOYSA-N
XLogP1.46
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid (CID 43237234) is 3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid is O=C(O)CCSCc1cc(=O)n2ccsc2n1.
What is the InChIKey of 3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
The InChIKey is QVBBZBVKGDYJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S2/c13-8-5-7(6-16-3-1-9(14)15)11-10-12(8)2-4-17-10/h2,4-5H,1,3,6H2,(H,14,15).
What are the key properties of 3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid has a molecular weight of 270.33 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 43237234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).