ethyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H26ClN3O4S — CID 42828021

About ethyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42828021) has the molecular formula C23H26ClN3O4S and a molecular weight of 476.00 g/mol. Its IUPAC name is ethyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42828021
• Molecular Formula: C23H26ClN3O4S
• Molecular Weight: 476.00 g/mol
• Exact Mass: 475.13
• IUPAC Name: ethyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC3CCCO3)N2C1c1cccc(Cl)c1
• InChI: InChI=1S/C23H26ClN3O4S/c1-3-30-22(29)20-14(2)26-23-27(21(20)15-6-4-7-16(24)10-15)17(13-32-23)11-19(28)25-12-18-8-5-9-31-18/h4,6-7,10,13,18,21H,3,5,8-9,11-12H2,1-2H3,(H,25,28)
• InChIKey: YSYQWAUXSPDZKK-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.00
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42828021) is ethyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC3CCCO3)N2C1c1cccc(Cl)c1.

What is the InChIKey of ethyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is YSYQWAUXSPDZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4S/c1-3-30-22(29)20-14(2)26-23-27(21(20)15-6-4-7-16(24)10-15)17(13-32-23)11-19(28)25-12-18-8-5-9-31-18/h4,6-7,10,13,18,21H,3,5,8-9,11-12H2,1-2H3,(H,25,28).

What are the key properties of ethyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 476.00 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42828021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).