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

C28H28FN3O4S — CID 42831564

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

ethyl 5-(3-fluorophenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42831564) has the molecular formula C28H28FN3O4S and a molecular weight of 521.61 g/mol. Its IUPAC name is ethyl 5-(3-fluorophenyl)-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-fluorophenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42831564
• Molecular Formula: C28H28FN3O4S
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.18
• IUPAC Name: ethyl 5-(3-fluorophenyl)-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(F)c1
• InChI: InChI=1S/C28H28FN3O4S/c1-2-35-27(34)24-25(18-8-4-3-5-9-18)31-28-32(26(24)19-10-6-11-20(29)14-19)21(17-37-28)15-23(33)30-16-22-12-7-13-36-22/h3-6,8-11,14,17,22,26H,2,7,12-13,15-16H2,1H3,(H,30,33)
• InChIKey: FEUSRBSQHGBFGA-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-fluorophenyl)-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-fluorophenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42831564) is ethyl 5-(3-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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(F)c1.

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

The InChIKey is FEUSRBSQHGBFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O4S/c1-2-35-27(34)24-25(18-8-4-3-5-9-18)31-28-32(26(24)19-10-6-11-20(29)14-19)21(17-37-28)15-23(33)30-16-22-12-7-13-36-22/h3-6,8-11,14,17,22,26H,2,7,12-13,15-16H2,1H3,(H,30,33).

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

ethyl 5-(3-fluorophenyl)-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 521.61 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3-fluorophenyl)-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 42831564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).