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

C19H15N3O4S — CID 7631671

IUPAC(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-hydroxynaphthalene-2-carboxylate
SMILESCCc1nn2c(=O)cc(COC(=O)c3ccc4ccccc4c3O)nc2s1
InChIInChI=1S/C19H15N3O4S/c1-2-15-21-22-16(23)9-12(20-19(22)27-15)10-26-18(25)14-8-7-11-5-3-4-6-13(11)17(14)24/h3-9,24H,2,10H2,1H3
InChIKeyORQPASOXJYDRKV-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.93
Rot. Bonds4

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

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-hydroxynaphthalene-2-carboxylate (PubChem CID 7631671) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-hydroxynaphthalene-2-carboxylate
PubChem CID7631671
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-hydroxynaphthalene-2-carboxylate
SMILESCCc1nn2c(=O)cc(COC(=O)c3ccc4ccccc4c3O)nc2s1
InChIInChI=1S/C19H15N3O4S/c1-2-15-21-22-16(23)9-12(20-19(22)27-15)10-26-18(25)14-8-7-11-5-3-4-6-13(11)17(14)24/h3-9,24H,2,10H2,1H3
InChIKeyORQPASOXJYDRKV-UHFFFAOYSA-N
XLogP2.93
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-dihydroxybenzoate
CID 7614157
(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 2-benzylbenzoate
CID 7631073
(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 1H-indole-2-carboxylate
CID 7631664
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-propan-2-ylbenzoate
CID 7614754
(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 4-pyrrol-1-ylbenzoate
CID 7632649
[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate
CID 20946679
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3-chlorobenzoyl)amino]benzoate
CID 46343320

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-hydroxynaphthalene-2-carboxylate?
The IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-hydroxynaphthalene-2-carboxylate (CID 7631671) is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-hydroxynaphthalene-2-carboxylate is CCc1nn2c(=O)cc(COC(=O)c3ccc4ccccc4c3O)nc2s1.
What is the InChIKey of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-hydroxynaphthalene-2-carboxylate?
The InChIKey is ORQPASOXJYDRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S/c1-2-15-21-22-16(23)9-12(20-19(22)27-15)10-26-18(25)14-8-7-11-5-3-4-6-13(11)17(14)24/h3-9,24H,2,10H2,1H3.
What are the key properties of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-hydroxynaphthalene-2-carboxylate?
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-hydroxynaphthalene-2-carboxylate has a molecular weight of 381.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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 1-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 7631671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).