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

C17H15N3O3S3 — CID 8851267

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

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 8851267) has the molecular formula C17H15N3O3S3 and a molecular weight of 405.53 g/mol. Its IUPAC name is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

• Compound Name: (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate
• PubChem CID: 8851267
• Molecular Formula: C17H15N3O3S3
• Molecular Weight: 405.53 g/mol
• Exact Mass: 405.03
• IUPAC Name: (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate
• SMILES: Cc1cc(=O)n2nc(COC(=O)c3ccc(C4SCCS4)cc3)sc2n1
• InChI: InChI=1S/C17H15N3O3S3/c1-10-8-14(21)20-17(18-10)26-13(19-20)9-23-15(22)11-2-4-12(5-3-11)16-24-6-7-25-16/h2-5,8,16H,6-7,9H2,1H3
• InChIKey: PEOQEVGGIZOSBS-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 73.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.53
LogP ≤ 5	3.30
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 4-(1,3-dithiolan-2-yl)benzoate?

The IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate (CID 8851267) is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate.

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

The canonical SMILES for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate is Cc1cc(=O)n2nc(COC(=O)c3ccc(C4SCCS4)cc3)sc2n1.

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

The InChIKey is PEOQEVGGIZOSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S3/c1-10-8-14(21)20-17(18-10)26-13(19-20)9-23-15(22)11-2-4-12(5-3-11)16-24-6-7-25-16/h2-5,8,16H,6-7,9H2,1H3.

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

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 405.53 g/mol, XLogP of 3.30, 4 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 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 8851267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).