2-quinolin-2-yl-4H-1,3,4-thiadiazin-5-one

C12H9N3OS — CID 21283496

IUPAC2-quinolin-2-yl-4H-1,3,4-thiadiazin-5-one
SMILESO=C1CSC(c2ccc3ccccc3n2)=NN1
InChIInChI=1S/C12H9N3OS/c16-11-7-17-12(15-14-11)10-6-5-8-3-1-2-4-9(8)13-10/h1-6H,7H2,(H,14,16)
InChIKeyDZBOLGMGRPMPCB-UHFFFAOYSA-N
MW243.29 g/mol
LogP1.76
Rot. Bonds1

About 2-quinolin-2-yl-4H-1,3,4-thiadiazin-5-one

2-quinolin-2-yl-4H-1,3,4-thiadiazin-5-one (PubChem CID 21283496) has the molecular formula C12H9N3OS and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-quinolin-2-yl-4H-1,3,4-thiadiazin-5-one.

Molecular Properties

Compound Name2-quinolin-2-yl-4H-1,3,4-thiadiazin-5-one
PubChem CID21283496
Molecular FormulaC12H9N3OS
Molecular Weight243.29 g/mol
Exact Mass243.05
IUPAC Name2-quinolin-2-yl-4H-1,3,4-thiadiazin-5-one
SMILESO=C1CSC(c2ccc3ccccc3n2)=NN1
InChIInChI=1S/C12H9N3OS/c16-11-7-17-12(15-14-11)10-6-5-8-3-1-2-4-9(8)13-10/h1-6H,7H2,(H,14,16)
InChIKeyDZBOLGMGRPMPCB-UHFFFAOYSA-N
XLogP1.76
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-quinolin-2-yl-4H-1,3,4-thiadiazin-5-one?
The IUPAC name of 2-quinolin-2-yl-4H-1,3,4-thiadiazin-5-one (CID 21283496) is 2-quinolin-2-yl-4H-1,3,4-thiadiazin-5-one.
What is the SMILES notation for 2-quinolin-2-yl-4H-1,3,4-thiadiazin-5-one?
The canonical SMILES for 2-quinolin-2-yl-4H-1,3,4-thiadiazin-5-one is O=C1CSC(c2ccc3ccccc3n2)=NN1.
What is the InChIKey of 2-quinolin-2-yl-4H-1,3,4-thiadiazin-5-one?
The InChIKey is DZBOLGMGRPMPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS/c16-11-7-17-12(15-14-11)10-6-5-8-3-1-2-4-9(8)13-10/h1-6H,7H2,(H,14,16).
What are the key properties of 2-quinolin-2-yl-4H-1,3,4-thiadiazin-5-one?
2-quinolin-2-yl-4H-1,3,4-thiadiazin-5-one has a molecular weight of 243.29 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-quinolin-2-yl-4H-1,3,4-thiadiazin-5-one is sourced from PubChem (CID 21283496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).