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

C22H19N3O5S2 — CID 16528540

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3ccsc3n2)c1
InChIInChI=1S/C22H19N3O5S2/c1-14-7-8-15(2)19(11-14)32(28,29)24-18-6-4-3-5-17(18)21(27)30-13-16-12-20(26)25-9-10-31-22(25)23-16/h3-12,24H,13H2,1-2H3
InChIKeyOCSVFIQTDFQKIS-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.53
Rot. Bonds6

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

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate (PubChem CID 16528540) has the molecular formula C22H19N3O5S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate
PubChem CID16528540
Molecular FormulaC22H19N3O5S2
Molecular Weight469.54 g/mol
Exact Mass469.08
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3ccsc3n2)c1
InChIInChI=1S/C22H19N3O5S2/c1-14-7-8-15(2)19(11-14)32(28,29)24-18-6-4-3-5-17(18)21(27)30-13-16-12-20(26)25-9-10-31-22(25)23-16/h3-12,24H,13H2,1-2H3
InChIKeyOCSVFIQTDFQKIS-UHFFFAOYSA-N
XLogP3.53
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 29434910
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(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-(2,4-dimethylphenyl)quinoline-4-carboxylate
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(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-(thiophene-2-carbonyl)benzoate
CID 46811947
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[methyl(phenyl)carbamoyl]benzoate
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(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788536
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(methylsulfamoyl)benzoate
CID 3441747
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8892732
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloropyridine-3-carboxylate
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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-[(2,5-dimethylphenyl)sulfonylamino]benzoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate (CID 16528540) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate is Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3ccsc3n2)c1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate?
The InChIKey is OCSVFIQTDFQKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S2/c1-14-7-8-15(2)19(11-14)32(28,29)24-18-6-4-3-5-17(18)21(27)30-13-16-12-20(26)25-9-10-31-22(25)23-16/h3-12,24H,13H2,1-2H3.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate has a molecular weight of 469.54 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 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-[(2,5-dimethylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 16528540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).