(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

C21H14N4O3S2 — CID 2659961

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C21H14N4O3S2/c26-19-11-14(22-21-24(19)8-10-30-21)13-28-20(27)17-12-16(18-7-4-9-29-18)23-25(17)15-5-2-1-3-6-15/h1-12H,13H2
InChIKeyKIFHDJOFOYSXQO-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.03
Rot. Bonds5

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 2659961) has the molecular formula C21H14N4O3S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID2659961
Molecular FormulaC21H14N4O3S2
Molecular Weight434.50 g/mol
Exact Mass434.05
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C21H14N4O3S2/c26-19-11-14(22-21-24(19)8-10-30-21)13-28-20(27)17-12-16(18-7-4-9-29-18)23-25(17)15-5-2-1-3-6-15/h1-12H,13H2
InChIKeyKIFHDJOFOYSXQO-UHFFFAOYSA-N
XLogP4.03
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (CID 2659961) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is O=C(OCc1cc(=O)n2ccsc2n1)c1cc(-c2cccs2)nn1-c1ccccc1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is KIFHDJOFOYSXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O3S2/c26-19-11-14(22-21-24(19)8-10-30-21)13-28-20(27)17-12-16(18-7-4-9-29-18)23-25(17)15-5-2-1-3-6-15/h1-12H,13H2.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 434.50 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 2659961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).