(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylphenoxy)acetate

C18H19N3O4S — CID 20946624

About (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylphenoxy)acetate

(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylphenoxy)acetate (PubChem CID 20946624) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylphenoxy)acetate.

Molecular Properties

• Compound Name: (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylphenoxy)acetate
• PubChem CID: 20946624
• Molecular Formula: C18H19N3O4S
• Molecular Weight: 373.43 g/mol
• Exact Mass: 373.11
• IUPAC Name: (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylphenoxy)acetate
• SMILES: CCCc1nn2c(=O)cc(COC(=O)COc3ccc(C)cc3)nc2s1
• InChI: InChI=1S/C18H19N3O4S/c1-3-4-15-20-21-16(22)9-13(19-18(21)26-15)10-25-17(23)11-24-14-7-5-12(2)6-8-14/h5-9H,3-4,10-11H2,1-2H3
• InChIKey: PGXAENBOADCHEE-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 82.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.43
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylphenoxy)acetate?

The IUPAC name of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylphenoxy)acetate (CID 20946624) is (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylphenoxy)acetate.

What is the SMILES notation for (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylphenoxy)acetate?

The canonical SMILES for (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylphenoxy)acetate is CCCc1nn2c(=O)cc(COC(=O)COc3ccc(C)cc3)nc2s1.

What is the InChIKey of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylphenoxy)acetate?

The InChIKey is PGXAENBOADCHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-3-4-15-20-21-16(22)9-13(19-18(21)26-15)10-25-17(23)11-24-14-7-5-12(2)6-8-14/h5-9H,3-4,10-11H2,1-2H3.

What are the key properties of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylphenoxy)acetate?

(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylphenoxy)acetate has a molecular weight of 373.43 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylphenoxy)acetate is sourced from PubChem (CID 20946624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).