(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate

C12H10N2O5S — CID 2659553

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)C1=COCCO1
InChIInChI=1S/C12H10N2O5S/c15-10-5-8(13-12-14(10)1-4-20-12)6-19-11(16)9-7-17-2-3-18-9/h1,4-5,7H,2-3,6H2
InChIKeyCZTSHQQMSJNLPZ-UHFFFAOYSA-N
MW294.29 g/mol
LogP0.69
Rot. Bonds3

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2659553) has the molecular formula C12H10N2O5S and a molecular weight of 294.29 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2659553
Molecular FormulaC12H10N2O5S
Molecular Weight294.29 g/mol
Exact Mass294.03
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)C1=COCCO1
InChIInChI=1S/C12H10N2O5S/c15-10-5-8(13-12-14(10)1-4-20-12)6-19-11(16)9-7-17-2-3-18-9/h1,4-5,7H,2-3,6H2
InChIKeyCZTSHQQMSJNLPZ-UHFFFAOYSA-N
XLogP0.69
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2659553) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(OCc1cc(=O)n2ccsc2n1)C1=COCCO1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is CZTSHQQMSJNLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5S/c15-10-5-8(13-12-14(10)1-4-20-12)6-19-11(16)9-7-17-2-3-18-9/h1,4-5,7H,2-3,6H2.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 294.29 g/mol, XLogP of 0.69, 3 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 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2659553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).