(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate

C21H16ClN3O5S2 — CID 5139327

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cc(=O)n3ccsc3n2)c1
InChIInChI=1S/C21H16ClN3O5S2/c1-24(15-5-3-2-4-6-15)32(28,29)16-7-8-18(22)17(12-16)20(27)30-13-14-11-19(26)25-9-10-31-21(25)23-14/h2-12H,13H2,1H3
InChIKeyIGRNJQFRRZGPTQ-UHFFFAOYSA-N
MW489.96 g/mol
LogP3.59
Rot. Bonds6

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 5139327) has the molecular formula C21H16ClN3O5S2 and a molecular weight of 489.96 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID5139327
Molecular FormulaC21H16ClN3O5S2
Molecular Weight489.96 g/mol
Exact Mass489.02
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cc(=O)n3ccsc3n2)c1
InChIInChI=1S/C21H16ClN3O5S2/c1-24(15-5-3-2-4-6-15)32(28,29)16-7-8-18(22)17(12-16)20(27)30-13-14-11-19(26)25-9-10-31-21(25)23-14/h2-12H,13H2,1H3
InChIKeyIGRNJQFRRZGPTQ-UHFFFAOYSA-N
XLogP3.59
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 53.59
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-chloro-5-(dimethylsulfamoyl)benzoate
CID 4986960
(2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 23791262
(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
(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
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[methyl(phenyl)sulfamoyl]benzoate
CID 43023323
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 42986285
(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 2-(thiophene-2-carbonyl)benzoate
CID 46811947
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3922240
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 2659581

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate (CID 5139327) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate is CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cc(=O)n3ccsc3n2)c1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is IGRNJQFRRZGPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O5S2/c1-24(15-5-3-2-4-6-15)32(28,29)16-7-8-18(22)17(12-16)20(27)30-13-14-11-19(26)25-9-10-31-21(25)23-14/h2-12H,13H2,1H3.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 489.96 g/mol, XLogP of 3.59, 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 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 5139327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).