2-[ethyl-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]acetic acid

C13H15N3O4S2 — CID 119206174

IUPAC2-[ethyl-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CSCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C13H15N3O4S2/c1-2-15(6-12(19)20)11(18)8-21-7-9-5-10(17)16-3-4-22-13(16)14-9/h3-5H,2,6-8H2,1H3,(H,19,20)
InChIKeyBTAIVXXQVUPIFI-UHFFFAOYSA-N
MW341.41 g/mol
LogP0.92
Rot. Bonds7

About 2-[ethyl-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]acetic acid

2-[ethyl-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]acetic acid (PubChem CID 119206174) has the molecular formula C13H15N3O4S2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[ethyl-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]acetic acid
PubChem CID119206174
Molecular FormulaC13H15N3O4S2
Molecular Weight341.41 g/mol
Exact Mass341.05
IUPAC Name2-[ethyl-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CSCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C13H15N3O4S2/c1-2-15(6-12(19)20)11(18)8-21-7-9-5-10(17)16-3-4-22-13(16)14-9/h3-5H,2,6-8H2,1H3,(H,19,20)
InChIKeyBTAIVXXQVUPIFI-UHFFFAOYSA-N
XLogP0.92
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]acetic acid (CID 119206174) is 2-[ethyl-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]acetic acid is CCN(CC(=O)O)C(=O)CSCc1cc(=O)n2ccsc2n1.
What is the InChIKey of 2-[ethyl-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]acetic acid?
The InChIKey is BTAIVXXQVUPIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S2/c1-2-15(6-12(19)20)11(18)8-21-7-9-5-10(17)16-3-4-22-13(16)14-9/h3-5H,2,6-8H2,1H3,(H,19,20).
What are the key properties of 2-[ethyl-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]acetic acid?
2-[ethyl-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]acetic acid has a molecular weight of 341.41 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]acetic acid is sourced from PubChem (CID 119206174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).