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

C15H11ClN2O3S — CID 7506363

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate
SMILESCc1csc2nc(COC(=O)c3cccc(Cl)c3)cc(=O)n12
InChIInChI=1S/C15H11ClN2O3S/c1-9-8-22-15-17-12(6-13(19)18(9)15)7-21-14(20)10-3-2-4-11(16)5-10/h2-6,8H,7H2,1H3
InChIKeyWDTJQGNFKNKORJ-UHFFFAOYSA-N
MW334.78 g/mol
LogP3.07
Rot. Bonds3

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

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate (PubChem CID 7506363) has the molecular formula C15H11ClN2O3S and a molecular weight of 334.78 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate
PubChem CID7506363
Molecular FormulaC15H11ClN2O3S
Molecular Weight334.78 g/mol
Exact Mass334.02
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate
SMILESCc1csc2nc(COC(=O)c3cccc(Cl)c3)cc(=O)n12
InChIInChI=1S/C15H11ClN2O3S/c1-9-8-22-15-17-12(6-13(19)18(9)15)7-21-14(20)10-3-2-4-11(16)5-10/h2-6,8H,7H2,1H3
InChIKeyWDTJQGNFKNKORJ-UHFFFAOYSA-N
XLogP3.07
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate (CID 7506363) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate is Cc1csc2nc(COC(=O)c3cccc(Cl)c3)cc(=O)n12.
What is the InChIKey of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate?
The InChIKey is WDTJQGNFKNKORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3S/c1-9-8-22-15-17-12(6-13(19)18(9)15)7-21-14(20)10-3-2-4-11(16)5-10/h2-6,8H,7H2,1H3.
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate has a molecular weight of 334.78 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate is sourced from PubChem (CID 7506363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).