ethyl 5-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H25FN2O4S — CID 5184042

About ethyl 5-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5184042) has the molecular formula C25H25FN2O4S and a molecular weight of 468.55 g/mol. Its IUPAC name is ethyl 5-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5184042
• Molecular Formula: C25H25FN2O4S
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.15
• IUPAC Name: ethyl 5-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=CN2C1c1ccc(OCc2ccc(F)cc2)c(OCC)c1
• InChI: InChI=1S/C25H25FN2O4S/c1-4-30-21-14-18(8-11-20(21)32-15-17-6-9-19(26)10-7-17)23-22(24(29)31-5-2)16(3)27-25-28(23)12-13-33-25/h6-14,23H,4-5,15H2,1-3H3
• InChIKey: JHBOQZQPZSVYJZ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 60.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5184042) is ethyl 5-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=CN2C1c1ccc(OCc2ccc(F)cc2)c(OCC)c1.

What is the InChIKey of ethyl 5-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JHBOQZQPZSVYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O4S/c1-4-30-21-14-18(8-11-20(21)32-15-17-6-9-19(26)10-7-17)23-22(24(29)31-5-2)16(3)27-25-28(23)12-13-33-25/h6-14,23H,4-5,15H2,1-3H3.

What are the key properties of ethyl 5-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 5-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5184042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).