ethyl (5R)-5-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H22ClN3O4S — CID 126379998

About ethyl (5R)-5-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-5-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126379998) has the molecular formula C24H22ClN3O4S and a molecular weight of 483.98 g/mol. Its IUPAC name is ethyl (5R)-5-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126379998
• Molecular Formula: C24H22ClN3O4S
• Molecular Weight: 483.98 g/mol
• Exact Mass: 483.10
• IUPAC Name: ethyl (5R)-5-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccccc1OCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C24H22ClN3O4S/c1-3-31-23(30)21-15(2)26-24-28(12-13-33-24)22(21)16-8-4-7-11-19(16)32-14-20(29)27-18-10-6-5-9-17(18)25/h4-13,22H,3,14H2,1-2H3,(H,27,29)/t22-/m1/s1
• InChIKey: KJWCPGXEILSZSG-JOCHJYFZSA-N
• XLogP: 5.13
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.98
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-5-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126379998) is ethyl (5R)-5-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5R)-5-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5R)-5-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccccc1OCC(=O)Nc1ccccc1Cl.

What is the InChIKey of ethyl (5R)-5-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is KJWCPGXEILSZSG-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H22ClN3O4S/c1-3-31-23(30)21-15(2)26-24-28(12-13-33-24)22(21)16-8-4-7-11-19(16)32-14-20(29)27-18-10-6-5-9-17(18)25/h4-13,22H,3,14H2,1-2H3,(H,27,29)/t22-/m1/s1.

What are the key properties of ethyl (5R)-5-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5R)-5-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 483.98 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126379998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).