7-[(3-methoxyphenoxy)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C14H13N3O3S — CID 20874045

IUPAC7-[(3-methoxyphenoxy)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cccc(OCc2cc(=O)n3nc(C)sc3n2)c1
InChIInChI=1S/C14H13N3O3S/c1-9-16-17-13(18)6-10(15-14(17)21-9)8-20-12-5-3-4-11(7-12)19-2/h3-7H,8H2,1-2H3
InChIKeyVCLFZSGOEBTTOL-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.05
Rot. Bonds4

About 7-[(3-methoxyphenoxy)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[(3-methoxyphenoxy)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20874045) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 7-[(3-methoxyphenoxy)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(3-methoxyphenoxy)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20874045
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name7-[(3-methoxyphenoxy)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cccc(OCc2cc(=O)n3nc(C)sc3n2)c1
InChIInChI=1S/C14H13N3O3S/c1-9-16-17-13(18)6-10(15-14(17)21-9)8-20-12-5-3-4-11(7-12)19-2/h3-7H,8H2,1-2H3
InChIKeyVCLFZSGOEBTTOL-UHFFFAOYSA-N
XLogP2.05
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-methoxyphenoxy)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(3-methoxyphenoxy)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20874045) is 7-[(3-methoxyphenoxy)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(3-methoxyphenoxy)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(3-methoxyphenoxy)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is COc1cccc(OCc2cc(=O)n3nc(C)sc3n2)c1.
What is the InChIKey of 7-[(3-methoxyphenoxy)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is VCLFZSGOEBTTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-9-16-17-13(18)6-10(15-14(17)21-9)8-20-12-5-3-4-11(7-12)19-2/h3-7H,8H2,1-2H3.
What are the key properties of 7-[(3-methoxyphenoxy)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[(3-methoxyphenoxy)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 303.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methoxyphenoxy)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20874045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).