2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetic acid

C13H16N4O3S — CID 43397403

About 2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetic acid

2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetic acid (PubChem CID 43397403) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetic acid
• PubChem CID: 43397403
• Molecular Formula: C13H16N4O3S
• Molecular Weight: 308.36 g/mol
• Exact Mass: 308.09
• IUPAC Name: 2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1
• InChI: InChI=1S/C13H16N4O3S/c18-11-7-10(14-13-17(11)5-6-21-13)8-15-1-3-16(4-2-15)9-12(19)20/h5-7H,1-4,8-9H2,(H,19,20)
• InChIKey: SXDMANTVVVAHDT-UHFFFAOYSA-N
• XLogP: -0.04
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.36
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetic acid (CID 43397403) is 2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1.

What is the InChIKey of 2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetic acid?

The InChIKey is SXDMANTVVVAHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c18-11-7-10(14-13-17(11)5-6-21-13)8-15-1-3-16(4-2-15)9-12(19)20/h5-7H,1-4,8-9H2,(H,19,20).

What are the key properties of 2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetic acid?

2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetic acid has a molecular weight of 308.36 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 43397403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).