(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate

C22H16N4O3S2 — CID 42983383

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1cn(Cc2ccccc2)nc1-c1cccs1
InChIInChI=1S/C22H16N4O3S2/c27-19-11-16(23-22-26(19)8-10-31-22)14-29-21(28)17-13-25(12-15-5-2-1-3-6-15)24-20(17)18-7-4-9-30-18/h1-11,13H,12,14H2
InChIKeyBYKRWKDHFLJOTO-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.09
Rot. Bonds6

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

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate (PubChem CID 42983383) has the molecular formula C22H16N4O3S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
PubChem CID42983383
Molecular FormulaC22H16N4O3S2
Molecular Weight448.53 g/mol
Exact Mass448.07
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1cn(Cc2ccccc2)nc1-c1cccs1
InChIInChI=1S/C22H16N4O3S2/c27-19-11-16(23-22-26(19)8-10-31-22)14-29-21(28)17-13-25(12-15-5-2-1-3-6-15)24-20(17)18-7-4-9-30-18/h1-11,13H,12,14H2
InChIKeyBYKRWKDHFLJOTO-UHFFFAOYSA-N
XLogP4.09
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(5-methyl-1,2-oxazol-3-yl)methyl 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 8955741
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 2659581
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(thiophene-2-carbonyl)benzoate
CID 46811947
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 42983382
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloropyridine-3-carboxylate
CID 2653786
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylsulfanylbenzoate
CID 2641473
1-benzyl-N-propan-2-yl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282124
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 2684688
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-oxochromene-3-carboxylate
CID 3878538
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfanylbenzoate
CID 8658536
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(methoxymethyl)benzoate
CID 7587802
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 5139327

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate (CID 42983383) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate is O=C(OCc1cc(=O)n2ccsc2n1)c1cn(Cc2ccccc2)nc1-c1cccs1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The InChIKey is BYKRWKDHFLJOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S2/c27-19-11-16(23-22-26(19)8-10-31-22)14-29-21(28)17-13-25(12-15-5-2-1-3-6-15)24-20(17)18-7-4-9-30-18/h1-11,13H,12,14H2.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate has a molecular weight of 448.53 g/mol, XLogP of 4.09, 6 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-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 42983383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).