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

C16H14ClN3O3S — CID 20946613

IUPAC(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chlorobenzoate
SMILESCCCc1nn2c(=O)cc(COC(=O)c3ccccc3Cl)nc2s1
InChIInChI=1S/C16H14ClN3O3S/c1-2-5-13-19-20-14(21)8-10(18-16(20)24-13)9-23-15(22)11-6-3-4-7-12(11)17/h3-4,6-8H,2,5,9H2,1H3
InChIKeyAJVITWZFLCCEJU-UHFFFAOYSA-N
MW363.83 g/mol
LogP3.11
Rot. Bonds5

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

(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chlorobenzoate (PubChem CID 20946613) has the molecular formula C16H14ClN3O3S and a molecular weight of 363.83 g/mol. Its IUPAC name is (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chlorobenzoate.

Molecular Properties

Compound Name(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chlorobenzoate
PubChem CID20946613
Molecular FormulaC16H14ClN3O3S
Molecular Weight363.83 g/mol
Exact Mass363.04
IUPAC Name(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chlorobenzoate
SMILESCCCc1nn2c(=O)cc(COC(=O)c3ccccc3Cl)nc2s1
InChIInChI=1S/C16H14ClN3O3S/c1-2-5-13-19-20-14(21)8-10(18-16(20)24-13)9-23-15(22)11-6-3-4-7-12(11)17/h3-4,6-8H,2,5,9H2,1H3
InChIKeyAJVITWZFLCCEJU-UHFFFAOYSA-N
XLogP3.11
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chlorobenzoate?
The IUPAC name of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chlorobenzoate (CID 20946613) is (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chlorobenzoate.
What is the SMILES notation for (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chlorobenzoate?
The canonical SMILES for (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chlorobenzoate is CCCc1nn2c(=O)cc(COC(=O)c3ccccc3Cl)nc2s1.
What is the InChIKey of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chlorobenzoate?
The InChIKey is AJVITWZFLCCEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S/c1-2-5-13-19-20-14(21)8-10(18-16(20)24-13)9-23-15(22)11-6-3-4-7-12(11)17/h3-4,6-8H,2,5,9H2,1H3.
What are the key properties of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chlorobenzoate?
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chlorobenzoate has a molecular weight of 363.83 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chlorobenzoate is sourced from PubChem (CID 20946613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).