3-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one

C21H16N4O4S2 — CID 66572266

IUPAC3-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one
SMILESCS(=O)(=O)c1ccc(Cc2nnc3n2N=C(c2cc4ccccc4oc2=O)CS3)cc1
InChIInChI=1S/C21H16N4O4S2/c1-31(27,28)15-8-6-13(7-9-15)10-19-22-23-21-25(19)24-17(12-30-21)16-11-14-4-2-3-5-18(14)29-20(16)26/h2-9,11H,10,12H2,1H3
InChIKeyJEQBXNNLKGGSSK-UHFFFAOYSA-N
MW452.52 g/mol
LogP2.74
Rot. Bonds4

About 3-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one

3-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one (PubChem CID 66572266) has the molecular formula C21H16N4O4S2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 3-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one.

Molecular Properties

Compound Name3-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one
PubChem CID66572266
Molecular FormulaC21H16N4O4S2
Molecular Weight452.52 g/mol
Exact Mass452.06
IUPAC Name3-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one
SMILESCS(=O)(=O)c1ccc(Cc2nnc3n2N=C(c2cc4ccccc4oc2=O)CS3)cc1
InChIInChI=1S/C21H16N4O4S2/c1-31(27,28)15-8-6-13(7-9-15)10-19-22-23-21-25(19)24-17(12-30-21)16-11-14-4-2-3-5-18(14)29-20(16)26/h2-9,11H,10,12H2,1H3
InChIKeyJEQBXNNLKGGSSK-UHFFFAOYSA-N
XLogP2.74
TPSA107.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one?
The IUPAC name of 3-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one (CID 66572266) is 3-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one.
What is the SMILES notation for 3-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one?
The canonical SMILES for 3-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one is CS(=O)(=O)c1ccc(Cc2nnc3n2N=C(c2cc4ccccc4oc2=O)CS3)cc1.
What is the InChIKey of 3-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one?
The InChIKey is JEQBXNNLKGGSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4S2/c1-31(27,28)15-8-6-13(7-9-15)10-19-22-23-21-25(19)24-17(12-30-21)16-11-14-4-2-3-5-18(14)29-20(16)26/h2-9,11H,10,12H2,1H3.
What are the key properties of 3-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one?
3-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one has a molecular weight of 452.52 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methylsulfonylphenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one is sourced from PubChem (CID 66572266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).