dimethyl 5-[[3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl]amino]benzene-1,3-dicarboxylate

C23H16FN3O6S — CID 17248543

IUPACdimethyl 5-[[3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cnc3scc(-c4ccc(F)cc4)n3c2=O)cc(C(=O)OC)c1
InChIInChI=1S/C23H16FN3O6S/c1-32-21(30)13-7-14(22(31)33-2)9-16(8-13)26-19(28)17-10-25-23-27(20(17)29)18(11-34-23)12-3-5-15(24)6-4-12/h3-11H,1-2H3,(H,26,28)
InChIKeyIOTHFGIZHVJWRL-UHFFFAOYSA-N
MW481.46 g/mol
LogP3.39
Rot. Bonds5

About dimethyl 5-[[3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 17248543) has the molecular formula C23H16FN3O6S and a molecular weight of 481.46 g/mol. Its IUPAC name is dimethyl 5-[[3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID17248543
Molecular FormulaC23H16FN3O6S
Molecular Weight481.46 g/mol
Exact Mass481.07
IUPAC Namedimethyl 5-[[3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cnc3scc(-c4ccc(F)cc4)n3c2=O)cc(C(=O)OC)c1
InChIInChI=1S/C23H16FN3O6S/c1-32-21(30)13-7-14(22(31)33-2)9-16(8-13)26-19(28)17-10-25-23-27(20(17)29)18(11-34-23)12-3-5-15(24)6-4-12/h3-11H,1-2H3,(H,26,28)
InChIKeyIOTHFGIZHVJWRL-UHFFFAOYSA-N
XLogP3.39
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-(4-fluorophenyl)-5-oxo-N-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 17248522
N-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 17248524
N-(4-methoxyphenyl)-3-(4-methylphenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 17248607
N-(3-methoxyphenyl)-5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3341720
3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid
CID 44754715
N-(3-chloro-4-methoxyphenyl)-3-(4-methylphenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 17248616
methyl 4,5-dimethoxy-2-[(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate
CID 17248499
N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 17248650
dimethyl 5-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carbonyl)amino]benzene-1,3-dicarboxylate
CID 17248468
N-(3-chloro-4-methoxyphenyl)-3-(3-methoxyphenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 17248659
N-(2-ethylphenyl)-5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5076109
N-methoxy-3-(3-methoxyphenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126469254

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl]amino]benzene-1,3-dicarboxylate (CID 17248543) is dimethyl 5-[[3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2cnc3scc(-c4ccc(F)cc4)n3c2=O)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is IOTHFGIZHVJWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O6S/c1-32-21(30)13-7-14(22(31)33-2)9-16(8-13)26-19(28)17-10-25-23-27(20(17)29)18(11-34-23)12-3-5-15(24)6-4-12/h3-11H,1-2H3,(H,26,28).
What are the key properties of dimethyl 5-[[3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 481.46 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 17248543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).