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

C13H15N3O4S2 — CID 119206174

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 Name: 2-[ethyl-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]acetic acid
• PubChem CID: 119206174
• Molecular Formula: C13H15N3O4S2
• Molecular Weight: 341.41 g/mol
• Exact Mass: 341.05
• IUPAC Name: 2-[ethyl-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]acetic acid
• SMILES: CCN(CC(=O)O)C(=O)CSCc1cc(=O)n2ccsc2n1
• InChI: 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)
• InChIKey: BTAIVXXQVUPIFI-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 91.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.41
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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).