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

C21H22N2O4S — CID 7227156

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-oxo-4-(4-propylphenyl)butanoate
SMILESCCCc1ccc(C(=O)CCC(=O)OCc2cc(=O)n3c(C)csc3n2)cc1
InChIInChI=1S/C21H22N2O4S/c1-3-4-15-5-7-16(8-6-15)18(24)9-10-20(26)27-12-17-11-19(25)23-14(2)13-28-21(23)22-17/h5-8,11,13H,3-4,9-10,12H2,1-2H3
InChIKeyBFTVGTSNTPJGTH-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.72
Rot. Bonds8

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

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-oxo-4-(4-propylphenyl)butanoate (PubChem CID 7227156) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-oxo-4-(4-propylphenyl)butanoate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-oxo-4-(4-propylphenyl)butanoate
PubChem CID7227156
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-oxo-4-(4-propylphenyl)butanoate
SMILESCCCc1ccc(C(=O)CCC(=O)OCc2cc(=O)n3c(C)csc3n2)cc1
InChIInChI=1S/C21H22N2O4S/c1-3-4-15-5-7-16(8-6-15)18(24)9-10-20(26)27-12-17-11-19(25)23-14(2)13-28-21(23)22-17/h5-8,11,13H,3-4,9-10,12H2,1-2H3
InChIKeyBFTVGTSNTPJGTH-UHFFFAOYSA-N
XLogP3.72
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(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 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 2-(4-chlorophenyl)acetate
CID 7750372
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4-dimethylbenzoate
CID 7382179
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 7168699
(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 3-(thiophene-2-carbonylamino)propanoate
CID 55368991
(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-(furan-2-carbonylamino)acetate
CID 7899255
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate
CID 51111929
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-chloro-5-methylphenoxy)acetate
CID 7234792

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-oxo-4-(4-propylphenyl)butanoate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-oxo-4-(4-propylphenyl)butanoate (CID 7227156) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-oxo-4-(4-propylphenyl)butanoate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-oxo-4-(4-propylphenyl)butanoate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-oxo-4-(4-propylphenyl)butanoate is CCCc1ccc(C(=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 4-oxo-4-(4-propylphenyl)butanoate?
The InChIKey is BFTVGTSNTPJGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-3-4-15-5-7-16(8-6-15)18(24)9-10-20(26)27-12-17-11-19(25)23-14(2)13-28-21(23)22-17/h5-8,11,13H,3-4,9-10,12H2,1-2H3.
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-oxo-4-(4-propylphenyl)butanoate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-oxo-4-(4-propylphenyl)butanoate has a molecular weight of 398.48 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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 4-oxo-4-(4-propylphenyl)butanoate is sourced from PubChem (CID 7227156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).