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

C21H24N2O4S — CID 7147512

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-tert-butylphenoxy)butanoate
SMILESCC(C)(C)c1ccc(OCCCC(=O)OCc2cc(=O)n3ccsc3n2)cc1
InChIInChI=1S/C21H24N2O4S/c1-21(2,3)15-6-8-17(9-7-15)26-11-4-5-19(25)27-14-16-13-18(24)23-10-12-28-20(23)22-16/h6-10,12-13H,4-5,11,14H2,1-3H3
InChIKeyFMBQUNAFKYFGOE-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.96
Rot. Bonds7

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

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-tert-butylphenoxy)butanoate (PubChem CID 7147512) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-tert-butylphenoxy)butanoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-tert-butylphenoxy)butanoate
PubChem CID7147512
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-tert-butylphenoxy)butanoate
SMILESCC(C)(C)c1ccc(OCCCC(=O)OCc2cc(=O)n3ccsc3n2)cc1
InChIInChI=1S/C21H24N2O4S/c1-21(2,3)15-6-8-17(9-7-15)26-11-4-5-19(25)27-14-16-13-18(24)23-10-12-28-20(23)22-16/h6-10,12-13H,4-5,11,14H2,1-3H3
InChIKeyFMBQUNAFKYFGOE-UHFFFAOYSA-N
XLogP3.96
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-fluorophenoxy)acetate
CID 7791374
7-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17305172
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 46791538
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 4009223
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 7891322
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-thiophen-3-ylacetate
CID 3903214
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-phenylacetyl)amino]propanoate
CID 46696161
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(thiophene-2-carbonylamino)propanoate
CID 46812596
7-[[4-(4-fluorobenzoyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2440425
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7632199
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-dimethoxybenzoate
CID 2659412
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 3929183

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-tert-butylphenoxy)butanoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-tert-butylphenoxy)butanoate (CID 7147512) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-tert-butylphenoxy)butanoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-tert-butylphenoxy)butanoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-tert-butylphenoxy)butanoate is CC(C)(C)c1ccc(OCCCC(=O)OCc2cc(=O)n3ccsc3n2)cc1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-tert-butylphenoxy)butanoate?
The InChIKey is FMBQUNAFKYFGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-21(2,3)15-6-8-17(9-7-15)26-11-4-5-19(25)27-14-16-13-18(24)23-10-12-28-20(23)22-16/h6-10,12-13H,4-5,11,14H2,1-3H3.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-tert-butylphenoxy)butanoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-tert-butylphenoxy)butanoate has a molecular weight of 400.50 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 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 4-(4-tert-butylphenoxy)butanoate is sourced from PubChem (CID 7147512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).