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

C28H29N3O5S — CID 98174927

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

methyl (5S)-7-ethyl-3-(2-morpholin-4-yl-2-oxoethyl)-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98174927) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is methyl (5S)-7-ethyl-3-(2-morpholin-4-yl-2-oxoethyl)-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-7-ethyl-3-(2-morpholin-4-yl-2-oxoethyl)-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98174927
• Molecular Formula: C28H29N3O5S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.18
• IUPAC Name: methyl (5S)-7-ethyl-3-(2-morpholin-4-yl-2-oxoethyl)-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@H](c2cccc(Oc3ccccc3)c2)N2C(CC(=O)N3CCOCC3)=CSC2=N1
• InChI: InChI=1S/C28H29N3O5S/c1-3-23-25(27(33)34-2)26(19-8-7-11-22(16-19)36-21-9-5-4-6-10-21)31-20(18-37-28(31)29-23)17-24(32)30-12-14-35-15-13-30/h4-11,16,18,26H,3,12-15,17H2,1-2H3/t26-/m0/s1
• InChIKey: OTTGTQLIYQRTPY-SANMLTNESA-N
• XLogP: 4.87
• TPSA: 80.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (5S)-7-ethyl-3-(2-morpholin-4-yl-2-oxoethyl)-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98174927) is methyl (5S)-7-ethyl-3-(2-morpholin-4-yl-2-oxoethyl)-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (5S)-7-ethyl-3-(2-morpholin-4-yl-2-oxoethyl)-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2cccc(Oc3ccccc3)c2)N2C(CC(=O)N3CCOCC3)=CSC2=N1.

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

The InChIKey is OTTGTQLIYQRTPY-SANMLTNESA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-3-23-25(27(33)34-2)26(19-8-7-11-22(16-19)36-21-9-5-4-6-10-21)31-20(18-37-28(31)29-23)17-24(32)30-12-14-35-15-13-30/h4-11,16,18,26H,3,12-15,17H2,1-2H3/t26-/m0/s1.

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

methyl (5S)-7-ethyl-3-(2-morpholin-4-yl-2-oxoethyl)-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 519.62 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-7-ethyl-3-(2-morpholin-4-yl-2-oxoethyl)-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98174927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).