benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H31N3O6S — CID 98356253

About benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98356253) has the molecular formula C29H31N3O6S and a molecular weight of 549.65 g/mol. Its IUPAC name is benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98356253
• Molecular Formula: C29H31N3O6S
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.19
• IUPAC Name: benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SC=C(CC(=O)N4CCOCC4)N32)c(OC)c1
• InChI: InChI=1S/C29H31N3O6S/c1-19-26(28(34)38-17-20-7-5-4-6-8-20)27(23-10-9-22(35-2)16-24(23)36-3)32-21(18-39-29(32)30-19)15-25(33)31-11-13-37-14-12-31/h4-10,16,18,27H,11-15,17H2,1-3H3/t27-/m0/s1
• InChIKey: UPXUMEYFLJVXCK-MHZLTWQESA-N
• XLogP: 4.27
• TPSA: 89.90 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98356253) is benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SC=C(CC(=O)N4CCOCC4)N32)c(OC)c1.

What is the InChIKey of benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is UPXUMEYFLJVXCK-MHZLTWQESA-N. The full InChI is InChI=1S/C29H31N3O6S/c1-19-26(28(34)38-17-20-7-5-4-6-8-20)27(23-10-9-22(35-2)16-24(23)36-3)32-21(18-39-29(32)30-19)15-25(33)31-11-13-37-14-12-31/h4-10,16,18,27H,11-15,17H2,1-3H3/t27-/m0/s1.

What are the key properties of benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 549.65 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98356253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).