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

C17H15N3O5S — CID 8735654

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

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(3-acetylphenoxy)acetate (PubChem CID 8735654) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(3-acetylphenoxy)acetate.

Molecular Properties

• Compound Name: (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(3-acetylphenoxy)acetate
• PubChem CID: 8735654
• Molecular Formula: C17H15N3O5S
• Molecular Weight: 373.39 g/mol
• Exact Mass: 373.07
• IUPAC Name: (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(3-acetylphenoxy)acetate
• SMILES: CC(=O)c1cccc(OCC(=O)OCc2nn3c(=O)cc(C)nc3s2)c1
• InChI: InChI=1S/C17H15N3O5S/c1-10-6-15(22)20-17(18-10)26-14(19-20)8-25-16(23)9-24-13-5-3-4-12(7-13)11(2)21/h3-7H,8-9H2,1-2H3
• InChIKey: IXEBIOMQVOHWQX-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 99.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.39
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(3-acetylphenoxy)acetate (CID 8735654) is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(3-acetylphenoxy)acetate.

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

The canonical SMILES for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(3-acetylphenoxy)acetate is CC(=O)c1cccc(OCC(=O)OCc2nn3c(=O)cc(C)nc3s2)c1.

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

The InChIKey is IXEBIOMQVOHWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-10-6-15(22)20-17(18-10)26-14(19-20)8-25-16(23)9-24-13-5-3-4-12(7-13)11(2)21/h3-7H,8-9H2,1-2H3.

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

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(3-acetylphenoxy)acetate has a molecular weight of 373.39 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(3-acetylphenoxy)acetate is sourced from PubChem (CID 8735654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).