benzyl 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H28ClN3O4S — CID 42828923

About benzyl 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42828923) has the molecular formula C28H28ClN3O4S and a molecular weight of 538.07 g/mol. Its IUPAC name is benzyl 5-(4-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: benzyl 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42828923
• Molecular Formula: C28H28ClN3O4S
• Molecular Weight: 538.07 g/mol
• Exact Mass: 537.15
• IUPAC Name: benzyl 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)N2C(CC(=O)NCC3CCCO3)=CSC2=N1
• InChI: InChI=1S/C28H28ClN3O4S/c1-18-25(27(34)36-16-19-6-3-2-4-7-19)26(20-9-11-21(29)12-10-20)32-22(17-37-28(32)31-18)14-24(33)30-15-23-8-5-13-35-23/h2-4,6-7,9-12,17,23,26H,5,8,13-16H2,1H3,(H,30,33)
• InChIKey: CVKLVORRHMPRCU-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.07
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(4-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 benzyl 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42828923) is benzyl 5-(4-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 benzyl 5-(4-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 benzyl 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)N2C(CC(=O)NCC3CCCO3)=CSC2=N1.

What is the InChIKey of benzyl 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is CVKLVORRHMPRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O4S/c1-18-25(27(34)36-16-19-6-3-2-4-7-19)26(20-9-11-21(29)12-10-20)32-22(17-37-28(32)31-18)14-24(33)30-15-23-8-5-13-35-23/h2-4,6-7,9-12,17,23,26H,5,8,13-16H2,1H3,(H,30,33).

What are the key properties of benzyl 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

benzyl 5-(4-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 538.07 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-(4-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 42828923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).