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

C23H19FN4O4S — CID 46343271

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

(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-fluorobenzoyl)amino]benzoate (PubChem CID 46343271) has the molecular formula C23H19FN4O4S and a molecular weight of 466.49 g/mol. Its IUPAC name is (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-fluorobenzoyl)amino]benzoate.

Molecular Properties

• Compound Name: (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-fluorobenzoyl)amino]benzoate
• PubChem CID: 46343271
• Molecular Formula: C23H19FN4O4S
• Molecular Weight: 466.49 g/mol
• Exact Mass: 466.11
• IUPAC Name: (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-fluorobenzoyl)amino]benzoate
• SMILES: CC(C)c1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccccc3F)nc2s1
• InChI: InChI=1S/C23H19FN4O4S/c1-13(2)21-27-28-19(29)11-14(25-23(28)33-21)12-32-22(31)16-8-4-6-10-18(16)26-20(30)15-7-3-5-9-17(15)24/h3-11,13H,12H2,1-2H3,(H,26,30)
• InChIKey: LUTQWQXZVIQPCM-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 102.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.49
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-fluorobenzoyl)amino]benzoate (CID 46343271) is (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-fluorobenzoyl)amino]benzoate.

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

The canonical SMILES for (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-fluorobenzoyl)amino]benzoate is CC(C)c1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccccc3F)nc2s1.

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

The InChIKey is LUTQWQXZVIQPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O4S/c1-13(2)21-27-28-19(29)11-14(25-23(28)33-21)12-32-22(31)16-8-4-6-10-18(16)26-20(30)15-7-3-5-9-17(15)24/h3-11,13H,12H2,1-2H3,(H,26,30).

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

(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-fluorobenzoyl)amino]benzoate has a molecular weight of 466.49 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-fluorobenzoyl)amino]benzoate is sourced from PubChem (CID 46343271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).