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

C23H19Cl2FN2O3S — CID 3627625

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

ethyl 5-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3627625) has the molecular formula C23H19Cl2FN2O3S and a molecular weight of 493.39 g/mol. Its IUPAC name is ethyl 5-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3627625
• Molecular Formula: C23H19Cl2FN2O3S
• Molecular Weight: 493.39 g/mol
• Exact Mass: 492.05
• IUPAC Name: ethyl 5-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=CN2C1c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1
• InChI: InChI=1S/C23H19Cl2FN2O3S/c1-3-30-22(29)19-13(2)27-23-28(8-9-32-23)20(19)15-10-16(24)21(17(25)11-15)31-12-14-6-4-5-7-18(14)26/h4-11,20H,3,12H2,1-2H3
• InChIKey: XHPNDUWODFDGLQ-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 51.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.39
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 5-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3627625) is ethyl 5-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=CN2C1c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1.

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

The InChIKey is XHPNDUWODFDGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2FN2O3S/c1-3-30-22(29)19-13(2)27-23-28(8-9-32-23)20(19)15-10-16(24)21(17(25)11-15)31-12-14-6-4-5-7-18(14)26/h4-11,20H,3,12H2,1-2H3.

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

ethyl 5-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 493.39 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3627625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).