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

C25H24FN3O3S — CID 46112053

IUPACmethyl 7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2ccccc2)N2C(CC(=O)NCc3ccccc3F)=CSC2=N1
InChIInChI=1S/C25H24FN3O3S/c1-3-20-22(24(31)32-2)23(16-9-5-4-6-10-16)29-18(15-33-25(29)28-20)13-21(30)27-14-17-11-7-8-12-19(17)26/h4-12,15,23H,3,13-14H2,1-2H3,(H,27,30)
InChIKeyJFXGLDHVIUUXLL-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.67
Rot. Bonds7

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

methyl 7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46112053) has the molecular formula C25H24FN3O3S and a molecular weight of 465.55 g/mol. Its IUPAC name is methyl 7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID46112053
Molecular FormulaC25H24FN3O3S
Molecular Weight465.55 g/mol
Exact Mass465.15
IUPAC Namemethyl 7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2ccccc2)N2C(CC(=O)NCc3ccccc3F)=CSC2=N1
InChIInChI=1S/C25H24FN3O3S/c1-3-20-22(24(31)32-2)23(16-9-5-4-6-10-16)29-18(15-33-25(29)28-20)13-21(30)27-14-17-11-7-8-12-19(17)26/h4-12,15,23H,3,13-14H2,1-2H3,(H,27,30)
InChIKeyJFXGLDHVIUUXLL-UHFFFAOYSA-N
XLogP4.67
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46112053) is methyl 7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)C(c2ccccc2)N2C(CC(=O)NCc3ccccc3F)=CSC2=N1.
What is the InChIKey of methyl 7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is JFXGLDHVIUUXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3S/c1-3-20-22(24(31)32-2)23(16-9-5-4-6-10-16)29-18(15-33-25(29)28-20)13-21(30)27-14-17-11-7-8-12-19(17)26/h4-12,15,23H,3,13-14H2,1-2H3,(H,27,30).
What are the key properties of methyl 7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46112053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).