2-(4-chlorophenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide

C22H15ClN6O3S — CID 108809594

About 2-(4-chlorophenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide

2-(4-chlorophenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 108809594) has the molecular formula C22H15ClN6O3S and a molecular weight of 478.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide
• PubChem CID: 108809594
• Molecular Formula: C22H15ClN6O3S
• Molecular Weight: 478.92 g/mol
• Exact Mass: 478.06
• IUPAC Name: 2-(4-chlorophenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide
• SMILES: COc1ccccc1-c1csc2nc(NC(=O)c3cnc(-c4ccc(Cl)cc4)[nH]c3=O)nn12
• InChI: InChI=1S/C22H15ClN6O3S/c1-32-17-5-3-2-4-14(17)16-11-33-22-27-21(28-29(16)22)26-20(31)15-10-24-18(25-19(15)30)12-6-8-13(23)9-7-12/h2-11H,1H3,(H,24,25,30)(H,26,28,31)
• InChIKey: CTLMCYITQGXTRV-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.92
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide?

The IUPAC name of 2-(4-chlorophenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 108809594) is 2-(4-chlorophenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for 2-(4-chlorophenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide?

The canonical SMILES for 2-(4-chlorophenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide is COc1ccccc1-c1csc2nc(NC(=O)c3cnc(-c4ccc(Cl)cc4)[nH]c3=O)nn12.

What is the InChIKey of 2-(4-chlorophenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide?

The InChIKey is CTLMCYITQGXTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN6O3S/c1-32-17-5-3-2-4-14(17)16-11-33-22-27-21(28-29(16)22)26-20(31)15-10-24-18(25-19(15)30)12-6-8-13(23)9-7-12/h2-11H,1H3,(H,24,25,30)(H,26,28,31).

What are the key properties of 2-(4-chlorophenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide?

2-(4-chlorophenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 478.92 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 108809594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).