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

C16H15N3O3S — CID 8005030

IUPAC(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate
SMILESCCc1nn2c(=O)cc(COC(=O)c3ccc(C)cc3)nc2s1
InChIInChI=1S/C16H15N3O3S/c1-3-13-18-19-14(20)8-12(17-16(19)23-13)9-22-15(21)11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3
InChIKeyRZOJNUKLFAEDNS-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.38
Rot. Bonds4

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

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate (PubChem CID 8005030) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate.

Molecular Properties

Compound Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate
PubChem CID8005030
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate
SMILESCCc1nn2c(=O)cc(COC(=O)c3ccc(C)cc3)nc2s1
InChIInChI=1S/C16H15N3O3S/c1-3-13-18-19-14(20)8-12(17-16(19)23-13)9-22-15(21)11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3
InChIKeyRZOJNUKLFAEDNS-UHFFFAOYSA-N
XLogP2.38
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(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 2,4-dihydroxybenzoate
CID 7614157
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl benzoate
CID 20946285
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 20953032
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethoxybenzoate
CID 8005023
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-bromobenzoate
CID 20946318
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-methoxybenzoyl)amino]benzoate
CID 46343302
(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 1H-indole-2-carboxylate
CID 7631664
(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 2-[(4-chlorobenzoyl)amino]benzoate
CID 46343310

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate?
The IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate (CID 8005030) is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate.
What is the SMILES notation for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate?
The canonical SMILES for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate is CCc1nn2c(=O)cc(COC(=O)c3ccc(C)cc3)nc2s1.
What is the InChIKey of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate?
The InChIKey is RZOJNUKLFAEDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-3-13-18-19-14(20)8-12(17-16(19)23-13)9-22-15(21)11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3.
What are the key properties of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate?
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate has a molecular weight of 329.38 g/mol, XLogP of 2.38, 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 4-methylbenzoate is sourced from PubChem (CID 8005030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).