ethyl 2-[[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]acetate

C16H23N3O4S — CID 16868817

IUPACethyl 2-[[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CC1CSc2nc(C(C)(C)C)cc(=O)n21
InChIInChI=1S/C16H23N3O4S/c1-5-23-14(22)8-17-12(20)6-10-9-24-15-18-11(16(2,3)4)7-13(21)19(10)15/h7,10H,5-6,8-9H2,1-4H3,(H,17,20)
InChIKeyPUHYNVGYOJLDIJ-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.26
Rot. Bonds5

About ethyl 2-[[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]acetate

ethyl 2-[[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]acetate (PubChem CID 16868817) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is ethyl 2-[[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]acetate
PubChem CID16868817
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Nameethyl 2-[[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CC1CSc2nc(C(C)(C)C)cc(=O)n21
InChIInChI=1S/C16H23N3O4S/c1-5-23-14(22)8-17-12(20)6-10-9-24-15-18-11(16(2,3)4)7-13(21)19(10)15/h7,10H,5-6,8-9H2,1-4H3,(H,17,20)
InChIKeyPUHYNVGYOJLDIJ-UHFFFAOYSA-N
XLogP1.26
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]acetate (CID 16868817) is ethyl 2-[[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]acetate is CCOC(=O)CNC(=O)CC1CSc2nc(C(C)(C)C)cc(=O)n21.
What is the InChIKey of ethyl 2-[[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]acetate?
The InChIKey is PUHYNVGYOJLDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-5-23-14(22)8-17-12(20)6-10-9-24-15-18-11(16(2,3)4)7-13(21)19(10)15/h7,10H,5-6,8-9H2,1-4H3,(H,17,20).
What are the key properties of ethyl 2-[[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]acetate?
ethyl 2-[[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]acetate has a molecular weight of 353.44 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]acetate is sourced from PubChem (CID 16868817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).