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

C11H12N2O3S2 — CID 42928815

IUPAC3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
SMILESCc1csc2nc(CSCCC(=O)O)cc(=O)n12
InChIInChI=1S/C11H12N2O3S2/c1-7-5-18-11-12-8(4-9(14)13(7)11)6-17-3-2-10(15)16/h4-5H,2-3,6H2,1H3,(H,15,16)
InChIKeyVALMCQVYYAOIQP-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.77
Rot. Bonds5

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

3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid (PubChem CID 42928815) has the molecular formula C11H12N2O3S2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
PubChem CID42928815
Molecular FormulaC11H12N2O3S2
Molecular Weight284.36 g/mol
Exact Mass284.03
IUPAC Name3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
SMILESCc1csc2nc(CSCCC(=O)O)cc(=O)n12
InChIInChI=1S/C11H12N2O3S2/c1-7-5-18-11-12-8(4-9(14)13(7)11)6-17-3-2-10(15)16/h4-5H,2-3,6H2,1H3,(H,15,16)
InChIKeyVALMCQVYYAOIQP-UHFFFAOYSA-N
XLogP1.77
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.77
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-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid (CID 42928815) is 3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid is Cc1csc2nc(CSCCC(=O)O)cc(=O)n12.
What is the InChIKey of 3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
The InChIKey is VALMCQVYYAOIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S2/c1-7-5-18-11-12-8(4-9(14)13(7)11)6-17-3-2-10(15)16/h4-5H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid has a molecular weight of 284.36 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 42928815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).