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

C15H13N3O3S — CID 7614245

IUPAC(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl benzoate
SMILESCCc1nn2c(=O)cc(COC(=O)c3ccccc3)nc2s1
InChIInChI=1S/C15H13N3O3S/c1-2-12-17-18-13(19)8-11(16-15(18)22-12)9-21-14(20)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3
InChIKeyAAIMRRHAHMHNOP-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.07
Rot. Bonds4

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

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl benzoate (PubChem CID 7614245) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl benzoate.

Molecular Properties

Compound Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl benzoate
PubChem CID7614245
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl benzoate
SMILESCCc1nn2c(=O)cc(COC(=O)c3ccccc3)nc2s1
InChIInChI=1S/C15H13N3O3S/c1-2-12-17-18-13(19)8-11(16-15(18)22-12)9-21-14(20)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3
InChIKeyAAIMRRHAHMHNOP-UHFFFAOYSA-N
XLogP2.07
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.07
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 2-chloro-6-fluorobenzoate
CID 2540830
{3-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 2-methylbenzoate
CID 7718007
[2-(2-Ethoxyethyl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL]methyl 2-phenylacetate
CID 16026758
[5-oxo-2-(propan-2-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-methylbenzoate
CID 16026870
[5-Oxo-2-(thiophen-2-YL)-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL]methyl benzoate
CID 16026908
(2-Cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chlorobenzoate
CID 16026990
{2-Cyclopropyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl 2-methylbenzoate
CID 16026703
[2-(2-methoxyethyl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-phenylbutanoate
CID 16026708
{2-Methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl 4-tert-butylbenzoate
CID 16026838
{2-Cyclohexyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl 2-methylbenzoate
CID 16026850
[5-Oxo-2-(propan-2-YL)-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL]methyl 2-methoxybenzoate
CID 16026892
(2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-phenylacetate
CID 16026925

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl benzoate?
The IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl benzoate (CID 7614245) is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl benzoate.
What is the SMILES notation for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl benzoate?
The canonical SMILES for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl benzoate is CCc1nn2c(=O)cc(COC(=O)c3ccccc3)nc2s1.
What is the InChIKey of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl benzoate?
The InChIKey is AAIMRRHAHMHNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-2-12-17-18-13(19)8-11(16-15(18)22-12)9-21-14(20)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3.
What are the key properties of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl benzoate?
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl benzoate has a molecular weight of 315.35 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl benzoate is sourced from PubChem (CID 7614245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).