(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate

C18H18N2O5S2 — CID 7168699

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2cc(=O)n3c(C)csc3n2)cc1
InChIInChI=1S/C18H18N2O5S2/c1-12-3-5-15(6-4-12)27(23,24)8-7-17(22)25-10-14-9-16(21)20-13(2)11-26-18(20)19-14/h3-6,9,11H,7-8,10H2,1-2H3
InChIKeyICFQIMNSEKHITH-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.28
Rot. Bonds6

About (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 7168699) has the molecular formula C18H18N2O5S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID7168699
Molecular FormulaC18H18N2O5S2
Molecular Weight406.49 g/mol
Exact Mass406.07
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2cc(=O)n3c(C)csc3n2)cc1
InChIInChI=1S/C18H18N2O5S2/c1-12-3-5-15(6-4-12)27(23,24)8-7-17(22)25-10-14-9-16(21)20-13(2)11-26-18(20)19-14/h3-6,9,11H,7-8,10H2,1-2H3
InChIKeyICFQIMNSEKHITH-UHFFFAOYSA-N
XLogP2.28
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl pentanoate
CID 20946482
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-thiophen-3-ylpropanoate
CID 47007872
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(thiophene-2-carbonylamino)propanoate
CID 55368991
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-chloro-5-methylphenoxy)acetate
CID 7234792
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methoxyphenoxy)acetate
CID 7846826
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-chlorophenyl)acetate
CID 7750372
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfonylbenzoate
CID 55385559
(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55303928
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-oxo-4-(4-propylphenyl)butanoate
CID 7227156
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 46793286
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-naphthalen-2-yloxyacetate
CID 7843292
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 42986285

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate (CID 7168699) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCc2cc(=O)n3c(C)csc3n2)cc1.
What is the InChIKey of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is ICFQIMNSEKHITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S2/c1-12-3-5-15(6-4-12)27(23,24)8-7-17(22)25-10-14-9-16(21)20-13(2)11-26-18(20)19-14/h3-6,9,11H,7-8,10H2,1-2H3.
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 406.49 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 7168699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).