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

C14H10ClN3O3S — CID 20946315

IUPAC(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate
SMILESCc1nn2c(=O)cc(COC(=O)c3cccc(Cl)c3)nc2s1
InChIInChI=1S/C14H10ClN3O3S/c1-8-17-18-12(19)6-11(16-14(18)22-8)7-21-13(20)9-3-2-4-10(15)5-9/h2-6H,7H2,1H3
InChIKeyWJHXGHZXHBAJJM-UHFFFAOYSA-N
MW335.77 g/mol
LogP2.47
Rot. Bonds3

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

(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate (PubChem CID 20946315) has the molecular formula C14H10ClN3O3S and a molecular weight of 335.77 g/mol. Its IUPAC name is (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate.

Molecular Properties

Compound Name(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate
PubChem CID20946315
Molecular FormulaC14H10ClN3O3S
Molecular Weight335.77 g/mol
Exact Mass335.01
IUPAC Name(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate
SMILESCc1nn2c(=O)cc(COC(=O)c3cccc(Cl)c3)nc2s1
InChIInChI=1S/C14H10ClN3O3S/c1-8-17-18-12(19)6-11(16-14(18)22-8)7-21-13(20)9-3-2-4-10(15)5-9/h2-6H,7H2,1H3
InChIKeyWJHXGHZXHBAJJM-UHFFFAOYSA-N
XLogP2.47
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate?
The IUPAC name of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate (CID 20946315) is (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate.
What is the SMILES notation for (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate?
The canonical SMILES for (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate is Cc1nn2c(=O)cc(COC(=O)c3cccc(Cl)c3)nc2s1.
What is the InChIKey of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate?
The InChIKey is WJHXGHZXHBAJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O3S/c1-8-17-18-12(19)6-11(16-14(18)22-8)7-21-13(20)9-3-2-4-10(15)5-9/h2-6H,7H2,1H3.
What are the key properties of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate?
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate has a molecular weight of 335.77 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate is sourced from PubChem (CID 20946315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).