(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(diethylsulfamoyl)benzoate

C18H20N4O5S2 — CID 2545985

IUPAC(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3nc(C)sc3n2)c1
InChIInChI=1S/C18H20N4O5S2/c1-4-21(5-2)29(25,26)15-8-6-7-13(9-15)17(24)27-11-14-10-16(23)22-18(19-14)28-12(3)20-22/h6-10H,4-5,11H2,1-3H3
InChIKeySBPGGGYORZSSBB-UHFFFAOYSA-N
MW436.52 g/mol
LogP1.85
Rot. Bonds7

About (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(diethylsulfamoyl)benzoate

(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(diethylsulfamoyl)benzoate (PubChem CID 2545985) has the molecular formula C18H20N4O5S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(diethylsulfamoyl)benzoate
PubChem CID2545985
Molecular FormulaC18H20N4O5S2
Molecular Weight436.52 g/mol
Exact Mass436.09
IUPAC Name(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3nc(C)sc3n2)c1
InChIInChI=1S/C18H20N4O5S2/c1-4-21(5-2)29(25,26)15-8-6-7-13(9-15)17(24)27-11-14-10-16(23)22-18(19-14)28-12(3)20-22/h6-10H,4-5,11H2,1-3H3
InChIKeySBPGGGYORZSSBB-UHFFFAOYSA-N
XLogP1.85
TPSA110.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(diethylsulfamoyl)benzoate?
The IUPAC name of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(diethylsulfamoyl)benzoate (CID 2545985) is (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3nc(C)sc3n2)c1.
What is the InChIKey of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(diethylsulfamoyl)benzoate?
The InChIKey is SBPGGGYORZSSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S2/c1-4-21(5-2)29(25,26)15-8-6-7-13(9-15)17(24)27-11-14-10-16(23)22-18(19-14)28-12(3)20-22/h6-10H,4-5,11H2,1-3H3.
What are the key properties of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(diethylsulfamoyl)benzoate?
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(diethylsulfamoyl)benzoate has a molecular weight of 436.52 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2545985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).