propan-2-yl (5S)-5-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H30N4O4S — CID 98343617

About propan-2-yl (5S)-5-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (5S)-5-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98343617) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is propan-2-yl (5S)-5-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5S)-5-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98343617
• Molecular Formula: C27H30N4O4S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.20
• IUPAC Name: propan-2-yl (5S)-5-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)N=C2SC=C(CC(=O)NCCc3ccccn3)N21
• InChI: InChI=1S/C27H30N4O4S/c1-17(2)35-26(33)24-18(3)30-27-31(25(24)21-10-5-6-11-22(21)34-4)20(16-36-27)15-23(32)29-14-12-19-9-7-8-13-28-19/h5-11,13,16-17,25H,12,14-15H2,1-4H3,(H,29,32)/t25-/m0/s1
• InChIKey: USZPHEYQUIOXQZ-VWLOTQADSA-N
• XLogP: 4.37
• TPSA: 93.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (5S)-5-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98343617) is propan-2-yl (5S)-5-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (5S)-5-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)N=C2SC=C(CC(=O)NCCc3ccccn3)N21.

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

The InChIKey is USZPHEYQUIOXQZ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-17(2)35-26(33)24-18(3)30-27-31(25(24)21-10-5-6-11-22(21)34-4)20(16-36-27)15-23(32)29-14-12-19-9-7-8-13-28-19/h5-11,13,16-17,25H,12,14-15H2,1-4H3,(H,29,32)/t25-/m0/s1.

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

propan-2-yl (5S)-5-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 506.63 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5S)-5-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98343617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).