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

C15H13N3O5S — CID 7614157

IUPAC(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-dihydroxybenzoate
SMILESCCc1nn2c(=O)cc(COC(=O)c3ccc(O)cc3O)nc2s1
InChIInChI=1S/C15H13N3O5S/c1-2-12-17-18-13(21)5-8(16-15(18)24-12)7-23-14(22)10-4-3-9(19)6-11(10)20/h3-6,19-20H,2,7H2,1H3
InChIKeyYTEPGUHADAPXQW-UHFFFAOYSA-N
MW347.35 g/mol
LogP1.48
Rot. Bonds4

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

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-dihydroxybenzoate (PubChem CID 7614157) has the molecular formula C15H13N3O5S and a molecular weight of 347.35 g/mol. Its IUPAC name is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-dihydroxybenzoate
PubChem CID7614157
Molecular FormulaC15H13N3O5S
Molecular Weight347.35 g/mol
Exact Mass347.06
IUPAC Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-dihydroxybenzoate
SMILESCCc1nn2c(=O)cc(COC(=O)c3ccc(O)cc3O)nc2s1
InChIInChI=1S/C15H13N3O5S/c1-2-12-17-18-13(21)5-8(16-15(18)24-12)7-23-14(22)10-4-3-9(19)6-11(10)20/h3-6,19-20H,2,7H2,1H3
InChIKeyYTEPGUHADAPXQW-UHFFFAOYSA-N
XLogP1.48
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 7631671
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethoxybenzoate
CID 8005023
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate
CID 8005030
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-benzylbenzoate
CID 7631073
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-propan-2-ylbenzoate
CID 7614754
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-pyrrol-1-ylbenzoate
CID 7632649
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1H-indole-2-carboxylate
CID 7631664
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chlorobenzoate
CID 20946613
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-phenylpropanoylamino)benzoate
CID 20953037
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]benzoate
CID 46343310
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7631188
[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate
CID 20946679

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-dihydroxybenzoate?
The IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-dihydroxybenzoate (CID 7614157) is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-dihydroxybenzoate.
What is the SMILES notation for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-dihydroxybenzoate?
The canonical SMILES for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-dihydroxybenzoate is CCc1nn2c(=O)cc(COC(=O)c3ccc(O)cc3O)nc2s1.
What is the InChIKey of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-dihydroxybenzoate?
The InChIKey is YTEPGUHADAPXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5S/c1-2-12-17-18-13(21)5-8(16-15(18)24-12)7-23-14(22)10-4-3-9(19)6-11(10)20/h3-6,19-20H,2,7H2,1H3.
What are the key properties of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-dihydroxybenzoate?
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-dihydroxybenzoate has a molecular weight of 347.35 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 9 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 2,4-dihydroxybenzoate is sourced from PubChem (CID 7614157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).