ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H34N4O4S — CID 98361241

About ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98361241) has the molecular formula C30H34N4O4S and a molecular weight of 546.69 g/mol. Its IUPAC name is ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98361241
• Molecular Formula: C30H34N4O4S
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.23
• IUPAC Name: ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)NCCN3CCCC3)N2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C30H34N4O4S/c1-3-38-29(36)26-27(21-9-5-4-6-10-21)32-30-34(28(26)22-11-13-24(37-2)14-12-22)23(20-39-30)19-25(35)31-15-18-33-16-7-8-17-33/h4-6,9-14,20,28H,3,7-8,15-19H2,1-2H3,(H,31,35)/t28-/m0/s1
• InChIKey: LCZMZMPLOFMZAQ-NDEPHWFRSA-N
• XLogP: 4.57
• TPSA: 83.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98361241) is ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)NCCN3CCCC3)N2[C@H]1c1ccc(OC)cc1.

What is the InChIKey of ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is LCZMZMPLOFMZAQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H34N4O4S/c1-3-38-29(36)26-27(21-9-5-4-6-10-21)32-30-34(28(26)22-11-13-24(37-2)14-12-22)23(20-39-30)19-25(35)31-15-18-33-16-7-8-17-33/h4-6,9-14,20,28H,3,7-8,15-19H2,1-2H3,(H,31,35)/t28-/m0/s1.

What are the key properties of ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 546.69 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98361241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).