ethyl (5S)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H31N3O5S — CID 98357353

About ethyl (5S)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98357353) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is ethyl (5S)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98357353
• Molecular Formula: C29H31N3O5S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.20
• IUPAC Name: ethyl (5S)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC[C@@H]3CCCO3)N2[C@H]1c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C29H31N3O5S/c1-3-35-28(34)26-19(2)31-29-32(21(18-38-29)16-25(33)30-17-24-13-8-14-36-24)27(26)20-9-7-12-23(15-20)37-22-10-5-4-6-11-22/h4-7,9-12,15,18,24,27H,3,8,13-14,16-17H2,1-2H3,(H,30,33)/t24-,27-/m0/s1
• InChIKey: ULTWNJDNXTWYQG-IGKIAQTJSA-N
• XLogP: 5.30
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98357353) is ethyl (5S)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC[C@@H]3CCCO3)N2[C@H]1c1cccc(Oc2ccccc2)c1.

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

The InChIKey is ULTWNJDNXTWYQG-IGKIAQTJSA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-3-35-28(34)26-19(2)31-29-32(21(18-38-29)16-25(33)30-17-24-13-8-14-36-24)27(26)20-9-7-12-23(15-20)37-22-10-5-4-6-11-22/h4-7,9-12,15,18,24,27H,3,8,13-14,16-17H2,1-2H3,(H,30,33)/t24-,27-/m0/s1.

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

ethyl (5S)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 533.65 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98357353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).