(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-6-fluorobenzoate

C14H9ClFN3O3S — CID 2540830

IUPAC(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-6-fluorobenzoate
SMILESCc1nn2c(=O)cc(COC(=O)c3c(F)cccc3Cl)nc2s1
InChIInChI=1S/C14H9ClFN3O3S/c1-7-18-19-11(20)5-8(17-14(19)23-7)6-22-13(21)12-9(15)3-2-4-10(12)16/h2-5H,6H2,1H3
InChIKeyRKNOKENUFIOQKZ-UHFFFAOYSA-N
MW353.76 g/mol
LogP2.61
Rot. Bonds3

About (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-6-fluorobenzoate

(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-6-fluorobenzoate (PubChem CID 2540830) has the molecular formula C14H9ClFN3O3S and a molecular weight of 353.76 g/mol. Its IUPAC name is (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-6-fluorobenzoate
PubChem CID2540830
Molecular FormulaC14H9ClFN3O3S
Molecular Weight353.76 g/mol
Exact Mass353.00
IUPAC Name(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-6-fluorobenzoate
SMILESCc1nn2c(=O)cc(COC(=O)c3c(F)cccc3Cl)nc2s1
InChIInChI=1S/C14H9ClFN3O3S/c1-7-18-19-11(20)5-8(17-14(19)23-7)6-22-13(21)12-9(15)3-2-4-10(12)16/h2-5H,6H2,1H3
InChIKeyRKNOKENUFIOQKZ-UHFFFAOYSA-N
XLogP2.61
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.76
LogP ≤ 52.61
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 2-chloro-6-fluorobenzoate?
The IUPAC name of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-6-fluorobenzoate (CID 2540830) is (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-6-fluorobenzoate.
What is the SMILES notation for (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-6-fluorobenzoate?
The canonical SMILES for (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-6-fluorobenzoate is Cc1nn2c(=O)cc(COC(=O)c3c(F)cccc3Cl)nc2s1.
What is the InChIKey of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-6-fluorobenzoate?
The InChIKey is RKNOKENUFIOQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN3O3S/c1-7-18-19-11(20)5-8(17-14(19)23-7)6-22-13(21)12-9(15)3-2-4-10(12)16/h2-5H,6H2,1H3.
What are the key properties of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-6-fluorobenzoate?
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-6-fluorobenzoate has a molecular weight of 353.76 g/mol, XLogP of 2.61, 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 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 2540830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).