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

C22H17ClN4O4S — CID 46343310

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

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]benzoate (PubChem CID 46343310) has the molecular formula C22H17ClN4O4S and a molecular weight of 468.92 g/mol. Its IUPAC name is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]benzoate.

Molecular Properties

• Compound Name: (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]benzoate
• PubChem CID: 46343310
• Molecular Formula: C22H17ClN4O4S
• Molecular Weight: 468.92 g/mol
• Exact Mass: 468.07
• IUPAC Name: (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]benzoate
• SMILES: CCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccc(Cl)cc3)nc2s1
• InChI: InChI=1S/C22H17ClN4O4S/c1-2-18-26-27-19(28)11-15(24-22(27)32-18)12-31-21(30)16-5-3-4-6-17(16)25-20(29)13-7-9-14(23)10-8-13/h3-11H,2,12H2,1H3,(H,25,29)
• InChIKey: SXPCNFZIQLZQRX-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 102.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.92
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]benzoate (CID 46343310) is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]benzoate.

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

The canonical SMILES for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]benzoate is CCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccc(Cl)cc3)nc2s1.

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

The InChIKey is SXPCNFZIQLZQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O4S/c1-2-18-26-27-19(28)11-15(24-22(27)32-18)12-31-21(30)16-5-3-4-6-17(16)25-20(29)13-7-9-14(23)10-8-13/h3-11H,2,12H2,1H3,(H,25,29).

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

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]benzoate has a molecular weight of 468.92 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]benzoate is sourced from PubChem (CID 46343310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).