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

C21H15FN4O4S — CID 46343213

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

(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-fluorobenzoyl)amino]benzoate (PubChem CID 46343213) has the molecular formula C21H15FN4O4S and a molecular weight of 438.44 g/mol. Its IUPAC name is (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-fluorobenzoyl)amino]benzoate.

Molecular Properties

• Compound Name: (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-fluorobenzoyl)amino]benzoate
• PubChem CID: 46343213
• Molecular Formula: C21H15FN4O4S
• Molecular Weight: 438.44 g/mol
• Exact Mass: 438.08
• IUPAC Name: (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-fluorobenzoyl)amino]benzoate
• SMILES: Cc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccccc4F)c3)nc2s1
• InChI: InChI=1S/C21H15FN4O4S/c1-12-25-26-18(27)10-15(24-21(26)31-12)11-30-20(29)13-5-4-6-14(9-13)23-19(28)16-7-2-3-8-17(16)22/h2-10H,11H2,1H3,(H,23,28)
• InChIKey: YFCBYCQYHUYGGC-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 102.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.44
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-fluorobenzoyl)amino]benzoate (CID 46343213) is (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-fluorobenzoyl)amino]benzoate.

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

The canonical SMILES for (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-fluorobenzoyl)amino]benzoate is Cc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccccc4F)c3)nc2s1.

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

The InChIKey is YFCBYCQYHUYGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O4S/c1-12-25-26-18(27)10-15(24-21(26)31-12)11-30-20(29)13-5-4-6-14(9-13)23-19(28)16-7-2-3-8-17(16)22/h2-10H,11H2,1H3,(H,23,28).

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

(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-fluorobenzoyl)amino]benzoate has a molecular weight of 438.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-fluorobenzoyl)amino]benzoate is sourced from PubChem (CID 46343213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).