methyl 5-(2,5-dimethoxyphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H24FN3O5S — CID 42829149

IUPACmethyl 5-(2,5-dimethoxyphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC=C(CC(=O)Nc3ccc(F)cc3)N2C1c1cc(OC)ccc1OC
InChIInChI=1S/C25H24FN3O5S/c1-14-22(24(31)34-4)23(19-12-18(32-2)9-10-20(19)33-3)29-17(13-35-25(29)27-14)11-21(30)28-16-7-5-15(26)6-8-16/h5-10,12-13,23H,11H2,1-4H3,(H,28,30)
InChIKeyIZMCUWYPZZYZGO-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.62
Rot. Bonds7

About methyl 5-(2,5-dimethoxyphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 5-(2,5-dimethoxyphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42829149) has the molecular formula C25H24FN3O5S and a molecular weight of 497.55 g/mol. Its IUPAC name is methyl 5-(2,5-dimethoxyphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,5-dimethoxyphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID42829149
Molecular FormulaC25H24FN3O5S
Molecular Weight497.55 g/mol
Exact Mass497.14
IUPAC Namemethyl 5-(2,5-dimethoxyphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC=C(CC(=O)Nc3ccc(F)cc3)N2C1c1cc(OC)ccc1OC
InChIInChI=1S/C25H24FN3O5S/c1-14-22(24(31)34-4)23(19-12-18(32-2)9-10-20(19)33-3)29-17(13-35-25(29)27-14)11-21(30)28-16-7-5-15(26)6-8-16/h5-10,12-13,23H,11H2,1-4H3,(H,28,30)
InChIKeyIZMCUWYPZZYZGO-UHFFFAOYSA-N
XLogP4.62
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-(2,5-dimethoxyphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

benzyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98358307
methyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 83279329
methyl 3-[2-(3-methoxyanilino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112334
methyl (5R)-5-(2,5-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356177
ethyl 5-(2,4-dimethylphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46145412
propan-2-yl 5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42832866
ethyl 5-(2-chlorophenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827795
ethyl (5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98303079
ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98310462
methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98388544
ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98425097
methyl (5R)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-(4-methoxyanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98154728

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,5-dimethoxyphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-(2,5-dimethoxyphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42829149) is methyl 5-(2,5-dimethoxyphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-(2,5-dimethoxyphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-(2,5-dimethoxyphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)Nc3ccc(F)cc3)N2C1c1cc(OC)ccc1OC.
What is the InChIKey of methyl 5-(2,5-dimethoxyphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is IZMCUWYPZZYZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O5S/c1-14-22(24(31)34-4)23(19-12-18(32-2)9-10-20(19)33-3)29-17(13-35-25(29)27-14)11-21(30)28-16-7-5-15(26)6-8-16/h5-10,12-13,23H,11H2,1-4H3,(H,28,30).
What are the key properties of methyl 5-(2,5-dimethoxyphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 5-(2,5-dimethoxyphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 497.55 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,5-dimethoxyphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42829149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).