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

C15H13N3O3S — CID 20946297

IUPAC(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OCc2cc(=O)n3nc(C)sc3n2)c1
InChIInChI=1S/C15H13N3O3S/c1-9-4-3-5-11(6-9)14(20)21-8-12-7-13(19)18-15(16-12)22-10(2)17-18/h3-7H,8H2,1-2H3
InChIKeyIMLHOTVXHOMHMD-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.12
Rot. Bonds3

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

(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbenzoate (PubChem CID 20946297) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbenzoate.

Molecular Properties

Compound Name(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbenzoate
PubChem CID20946297
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OCc2cc(=O)n3nc(C)sc3n2)c1
InChIInChI=1S/C15H13N3O3S/c1-9-4-3-5-11(6-9)14(20)21-8-12-7-13(19)18-15(16-12)22-10(2)17-18/h3-7H,8H2,1-2H3
InChIKeyIMLHOTVXHOMHMD-UHFFFAOYSA-N
XLogP2.12
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl benzoate
CID 20946285
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-bromobenzoate
CID 20946318
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-chlorobenzoyl)amino]benzoate
CID 46343207
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-fluorobenzoyl)amino]benzoate
CID 46343213
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(adamantane-1-carbonylamino)benzoate
CID 46343210
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylpropanoate
CID 20946290
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate
CID 8005030
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate
CID 20946640
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 20952957
7-[(3-methoxyphenoxy)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20874045
(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(propanoylamino)benzoate
CID 20953102
(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methoxybenzoate
CID 46339751

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-methylbenzoate?
The IUPAC name of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbenzoate (CID 20946297) is (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbenzoate.
What is the SMILES notation for (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbenzoate?
The canonical SMILES for (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbenzoate is Cc1cccc(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-methylbenzoate?
The InChIKey is IMLHOTVXHOMHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-9-4-3-5-11(6-9)14(20)21-8-12-7-13(19)18-15(16-12)22-10(2)17-18/h3-7H,8H2,1-2H3.
What are the key properties of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbenzoate?
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbenzoate has a molecular weight of 315.35 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 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-methylbenzoate is sourced from PubChem (CID 20946297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).