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

C25H24N4O5S — CID 46343277

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

(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-ethoxybenzoyl)amino]benzoate (PubChem CID 46343277) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-ethoxybenzoyl)amino]benzoate.

Molecular Properties

• Compound Name: (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-ethoxybenzoyl)amino]benzoate
• PubChem CID: 46343277
• Molecular Formula: C25H24N4O5S
• Molecular Weight: 492.56 g/mol
• Exact Mass: 492.15
• IUPAC Name: (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-ethoxybenzoyl)amino]benzoate
• SMILES: CCOc1ccc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3nc(C(C)C)sc3n2)cc1
• InChI: InChI=1S/C25H24N4O5S/c1-4-33-18-11-9-16(10-12-18)22(31)27-20-8-6-5-7-19(20)24(32)34-14-17-13-21(30)29-25(26-17)35-23(28-29)15(2)3/h5-13,15H,4,14H2,1-3H3,(H,27,31)
• InChIKey: ZFKKJGJSQWWBEC-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 111.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(4-ethoxybenzoyl)amino]benzoate?

The IUPAC name of (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-ethoxybenzoyl)amino]benzoate (CID 46343277) is (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-ethoxybenzoyl)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-[(4-ethoxybenzoyl)amino]benzoate?

The canonical SMILES for (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-ethoxybenzoyl)amino]benzoate is CCOc1ccc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3nc(C(C)C)sc3n2)cc1.

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

The InChIKey is ZFKKJGJSQWWBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-4-33-18-11-9-16(10-12-18)22(31)27-20-8-6-5-7-19(20)24(32)34-14-17-13-21(30)29-25(26-17)35-23(28-29)15(2)3/h5-13,15H,4,14H2,1-3H3,(H,27,31).

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

(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-ethoxybenzoyl)amino]benzoate has a molecular weight of 492.56 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-[(4-ethoxybenzoyl)amino]benzoate is sourced from PubChem (CID 46343277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).