(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

C12H11N3O4S2 — CID 7632199

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESO=C(CN1CCSC1=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C12H11N3O4S2/c16-9-5-8(13-11-15(9)2-4-20-11)7-19-10(17)6-14-1-3-21-12(14)18/h2,4-5H,1,3,6-7H2
InChIKeyIOLIVWQNXWXDMQ-UHFFFAOYSA-N
MW325.37 g/mol
LogP0.97
Rot. Bonds4

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (PubChem CID 7632199) has the molecular formula C12H11N3O4S2 and a molecular weight of 325.37 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
PubChem CID7632199
Molecular FormulaC12H11N3O4S2
Molecular Weight325.37 g/mol
Exact Mass325.02
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESO=C(CN1CCSC1=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C12H11N3O4S2/c16-9-5-8(13-11-15(9)2-4-20-11)7-19-10(17)6-14-1-3-21-12(14)18/h2,4-5H,1,3,6-7H2
InChIKeyIOLIVWQNXWXDMQ-UHFFFAOYSA-N
XLogP0.97
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788536
(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 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate
CID 98530022
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(cyclohexanecarbonylamino)acetate
CID 3943546
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793434
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003631
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-fluorophenoxy)acetate
CID 7791374
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174409
(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 3-(thiophene-2-carbonylamino)propanoate
CID 46812596
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-phenylacetyl)amino]propanoate
CID 46696161

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (CID 7632199) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is O=C(CN1CCSC1=O)OCc1cc(=O)n2ccsc2n1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The InChIKey is IOLIVWQNXWXDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S2/c16-9-5-8(13-11-15(9)2-4-20-11)7-19-10(17)6-14-1-3-21-12(14)18/h2,4-5H,1,3,6-7H2.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate has a molecular weight of 325.37 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is sourced from PubChem (CID 7632199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).