2-[(4-methylphenyl)methylsulfonyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C13H11N3O3S2 — CID 15610849

IUPAC2-[(4-methylphenyl)methylsulfonyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(CS(=O)(=O)c2nn3c(=O)ccnc3s2)cc1
InChIInChI=1S/C13H11N3O3S2/c1-9-2-4-10(5-3-9)8-21(18,19)13-15-16-11(17)6-7-14-12(16)20-13/h2-7H,8H2,1H3
InChIKeyFMDOVHRUIVNSQT-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.43
Rot. Bonds3

About 2-[(4-methylphenyl)methylsulfonyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[(4-methylphenyl)methylsulfonyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 15610849) has the molecular formula C13H11N3O3S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfonyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfonyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID15610849
Molecular FormulaC13H11N3O3S2
Molecular Weight321.38 g/mol
Exact Mass321.02
IUPAC Name2-[(4-methylphenyl)methylsulfonyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(CS(=O)(=O)c2nn3c(=O)ccnc3s2)cc1
InChIInChI=1S/C13H11N3O3S2/c1-9-2-4-10(5-3-9)8-21(18,19)13-15-16-11(17)6-7-14-12(16)20-13/h2-7H,8H2,1H3
InChIKeyFMDOVHRUIVNSQT-UHFFFAOYSA-N
XLogP1.43
TPSA81.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfonyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[(4-methylphenyl)methylsulfonyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 15610849) is 2-[(4-methylphenyl)methylsulfonyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfonyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfonyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1ccc(CS(=O)(=O)c2nn3c(=O)ccnc3s2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfonyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is FMDOVHRUIVNSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S2/c1-9-2-4-10(5-3-9)8-21(18,19)13-15-16-11(17)6-7-14-12(16)20-13/h2-7H,8H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methylsulfonyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[(4-methylphenyl)methylsulfonyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 321.38 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfonyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 15610849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).