(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

C23H16N2O5S — CID 4020323

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1oc2ccccc2c1COc1ccccc1
InChIInChI=1S/C23H16N2O5S/c26-20-12-15(24-23-25(20)10-11-31-23)13-29-22(27)21-18(14-28-16-6-2-1-3-7-16)17-8-4-5-9-19(17)30-21/h1-12H,13-14H2
InChIKeyUDEIVLPDDQNIFU-UHFFFAOYSA-N
MW432.46 g/mol
LogP4.44
Rot. Bonds6

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 4020323) has the molecular formula C23H16N2O5S and a molecular weight of 432.46 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID4020323
Molecular FormulaC23H16N2O5S
Molecular Weight432.46 g/mol
Exact Mass432.08
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1oc2ccccc2c1COc1ccccc1
InChIInChI=1S/C23H16N2O5S/c26-20-12-15(24-23-25(20)10-11-31-23)13-29-22(27)21-18(14-28-16-6-2-1-3-7-16)17-8-4-5-9-19(17)30-21/h1-12H,13-14H2
InChIKeyUDEIVLPDDQNIFU-UHFFFAOYSA-N
XLogP4.44
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.44
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 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (CID 4020323) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is O=C(OCc1cc(=O)n2ccsc2n1)c1oc2ccccc2c1COc1ccccc1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is UDEIVLPDDQNIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5S/c26-20-12-15(24-23-25(20)10-11-31-23)13-29-22(27)21-18(14-28-16-6-2-1-3-7-16)17-8-4-5-9-19(17)30-21/h1-12H,13-14H2.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 432.46 g/mol, XLogP of 4.44, 6 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 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 4020323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).