methyl (5R)-7-ethyl-5-(2-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H23F2N3O3S — CID 98205536

About methyl (5R)-7-ethyl-5-(2-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5R)-7-ethyl-5-(2-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98205536) has the molecular formula C25H23F2N3O3S and a molecular weight of 483.54 g/mol. Its IUPAC name is methyl (5R)-7-ethyl-5-(2-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-7-ethyl-5-(2-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98205536
• Molecular Formula: C25H23F2N3O3S
• Molecular Weight: 483.54 g/mol
• Exact Mass: 483.14
• IUPAC Name: methyl (5R)-7-ethyl-5-(2-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@H](c2ccccc2F)N2C(CC(=O)NCc3cccc(F)c3)=CSC2=N1
• InChI: InChI=1S/C25H23F2N3O3S/c1-3-20-22(24(32)33-2)23(18-9-4-5-10-19(18)27)30-17(14-34-25(30)29-20)12-21(31)28-13-15-7-6-8-16(26)11-15/h4-11,14,23H,3,12-13H2,1-2H3,(H,28,31)/t23-/m0/s1
• InChIKey: DYURHBCVWLQVPZ-QHCPKHFHSA-N
• XLogP: 4.81
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.54
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-7-ethyl-5-(2-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5R)-7-ethyl-5-(2-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98205536) is methyl (5R)-7-ethyl-5-(2-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5R)-7-ethyl-5-(2-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5R)-7-ethyl-5-(2-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccccc2F)N2C(CC(=O)NCc3cccc(F)c3)=CSC2=N1.

What is the InChIKey of methyl (5R)-7-ethyl-5-(2-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is DYURHBCVWLQVPZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23F2N3O3S/c1-3-20-22(24(32)33-2)23(18-9-4-5-10-19(18)27)30-17(14-34-25(30)29-20)12-21(31)28-13-15-7-6-8-16(26)11-15/h4-11,14,23H,3,12-13H2,1-2H3,(H,28,31)/t23-/m0/s1.

What are the key properties of methyl (5R)-7-ethyl-5-(2-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (5R)-7-ethyl-5-(2-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 483.54 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-7-ethyl-5-(2-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98205536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).