4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one

C14H11F2N3O2S — CID 87068089

IUPAC4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one
SMILESCc1ccccc1-c1c(O)c2nsnc2n(CC(F)F)c1=O
InChIInChI=1S/C14H11F2N3O2S/c1-7-4-2-3-5-8(7)10-12(20)11-13(18-22-17-11)19(14(10)21)6-9(15)16/h2-5,9,20H,6H2,1H3
InChIKeyQRDCBELXSTYMGW-UHFFFAOYSA-N
MW323.32 g/mol
LogP2.80
Rot. Bonds3

About 4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one

4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one (PubChem CID 87068089) has the molecular formula C14H11F2N3O2S and a molecular weight of 323.32 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one
PubChem CID87068089
Molecular FormulaC14H11F2N3O2S
Molecular Weight323.32 g/mol
Exact Mass323.05
IUPAC Name4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one
SMILESCc1ccccc1-c1c(O)c2nsnc2n(CC(F)F)c1=O
InChIInChI=1S/C14H11F2N3O2S/c1-7-4-2-3-5-8(7)10-12(20)11-13(18-22-17-11)19(14(10)21)6-9(15)16/h2-5,9,20H,6H2,1H3
InChIKeyQRDCBELXSTYMGW-UHFFFAOYSA-N
XLogP2.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one?
The IUPAC name of 4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one (CID 87068089) is 4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one?
The canonical SMILES for 4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one is Cc1ccccc1-c1c(O)c2nsnc2n(CC(F)F)c1=O.
What is the InChIKey of 4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one?
The InChIKey is QRDCBELXSTYMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O2S/c1-7-4-2-3-5-8(7)10-12(20)11-13(18-22-17-11)19(14(10)21)6-9(15)16/h2-5,9,20H,6H2,1H3.
What are the key properties of 4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one?
4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one has a molecular weight of 323.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 87068089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).