ethyl 5-(3-methoxyphenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H31N3O5S — CID 42831581

About ethyl 5-(3-methoxyphenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(3-methoxyphenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42831581) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is ethyl 5-(3-methoxyphenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(3-methoxyphenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42831581
• Molecular Formula: C29H31N3O5S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.20
• IUPAC Name: ethyl 5-(3-methoxyphenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)NCC3CCCO3)N2C1c1cccc(OC)c1
• InChI: InChI=1S/C29H31N3O5S/c1-3-36-28(34)25-26(19-9-5-4-6-10-19)31-29-32(27(25)20-11-7-12-22(15-20)35-2)21(18-38-29)16-24(33)30-17-23-13-8-14-37-23/h4-7,9-12,15,18,23,27H,3,8,13-14,16-17H2,1-2H3,(H,30,33)
• InChIKey: PJJVRIGGABEPMS-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(3-methoxyphenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42831581) is ethyl 5-(3-methoxyphenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(3-methoxyphenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)NCC3CCCO3)N2C1c1cccc(OC)c1.

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

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

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

ethyl 5-(3-methoxyphenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 533.65 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3-methoxyphenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42831581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).