(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate

C22H26N2O4S — CID 7891322

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCC(C)(C)c1cc(C(=O)OCc2cc(=O)n3ccsc3n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H26N2O4S/c1-21(2,3)15-9-13(10-16(18(15)26)22(4,5)6)19(27)28-12-14-11-17(25)24-7-8-29-20(24)23-14/h7-11,26H,12H2,1-6H3
InChIKeyAHQUFPWZTASFER-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.41
Rot. Bonds3

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate (PubChem CID 7891322) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate
PubChem CID7891322
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCC(C)(C)c1cc(C(=O)OCc2cc(=O)n3ccsc3n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H26N2O4S/c1-21(2,3)15-9-13(10-16(18(15)26)22(4,5)6)19(27)28-12-14-11-17(25)24-7-8-29-20(24)23-14/h7-11,26H,12H2,1-6H3
InChIKeyAHQUFPWZTASFER-UHFFFAOYSA-N
XLogP4.41
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-ethylbenzoate
CID 2659498
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(methoxymethyl)benzoate
CID 7587802
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274928
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651266
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-iodobenzoate
CID 3585239
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-bromobenzoate
CID 2653790
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-methyl-4-propylthiophene-2-carboxylate
CID 7683603
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-4-nitrobenzoate
CID 2659443
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(methylsulfamoyl)benzoate
CID 3441747
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylsulfanylbenzoate
CID 2641473
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-tert-butylphenoxy)butanoate
CID 7147512
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate
CID 42925805

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate (CID 7891322) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate is CC(C)(C)c1cc(C(=O)OCc2cc(=O)n3ccsc3n2)cc(C(C)(C)C)c1O.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate?
The InChIKey is AHQUFPWZTASFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-21(2,3)15-9-13(10-16(18(15)26)22(4,5)6)19(27)28-12-14-11-17(25)24-7-8-29-20(24)23-14/h7-11,26H,12H2,1-6H3.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate has a molecular weight of 414.53 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate is sourced from PubChem (CID 7891322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).