(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(thiophene-2-carbonyl)benzoate

C19H12N2O4S2 — CID 46811947

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(thiophene-2-carbonyl)benzoate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1ccccc1C(=O)c1cccs1
InChIInChI=1S/C19H12N2O4S2/c22-16-10-12(20-19-21(16)7-9-27-19)11-25-18(24)14-5-2-1-4-13(14)17(23)15-6-3-8-26-15/h1-10H,11H2
InChIKeyXPVHAKNVHLJJFC-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.41
Rot. Bonds5

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(thiophene-2-carbonyl)benzoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(thiophene-2-carbonyl)benzoate (PubChem CID 46811947) has the molecular formula C19H12N2O4S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(thiophene-2-carbonyl)benzoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(thiophene-2-carbonyl)benzoate
PubChem CID46811947
Molecular FormulaC19H12N2O4S2
Molecular Weight396.45 g/mol
Exact Mass396.02
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(thiophene-2-carbonyl)benzoate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1ccccc1C(=O)c1cccs1
InChIInChI=1S/C19H12N2O4S2/c22-16-10-12(20-19-21(16)7-9-27-19)11-25-18(24)14-5-2-1-4-13(14)17(23)15-6-3-8-26-15/h1-10H,11H2
InChIKeyXPVHAKNVHLJJFC-UHFFFAOYSA-N
XLogP3.41
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylsulfanylbenzoate
CID 2641473
(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 2-chloropyridine-3-carboxylate
CID 2653786
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-cyanophenyl)benzoate
CID 7522558
(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 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 42983383
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl quinoline-2-carboxylate
CID 2653730
(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 3-iodobenzoate
CID 3585239
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-bromobenzoate
CID 2653790

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(thiophene-2-carbonyl)benzoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(thiophene-2-carbonyl)benzoate (CID 46811947) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(thiophene-2-carbonyl)benzoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(thiophene-2-carbonyl)benzoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(thiophene-2-carbonyl)benzoate is O=C(OCc1cc(=O)n2ccsc2n1)c1ccccc1C(=O)c1cccs1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(thiophene-2-carbonyl)benzoate?
The InChIKey is XPVHAKNVHLJJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O4S2/c22-16-10-12(20-19-21(16)7-9-27-19)11-25-18(24)14-5-2-1-4-13(14)17(23)15-6-3-8-26-15/h1-10H,11H2.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(thiophene-2-carbonyl)benzoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(thiophene-2-carbonyl)benzoate has a molecular weight of 396.45 g/mol, XLogP of 3.41, 5 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-(thiophene-2-carbonyl)benzoate is sourced from PubChem (CID 46811947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).