6,8-dibromo-3-[3-(5-methyl-1,2-oxazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one

C17H9Br2N5O3S — CID 139229511

IUPAC6,8-dibromo-3-[3-(5-methyl-1,2-oxazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one
SMILESCc1cc(-c2nnc3n2N=C(c2cc4cc(Br)cc(Br)c4oc2=O)CS3)no1
InChIInChI=1S/C17H9Br2N5O3S/c1-7-2-12(23-27-7)15-20-21-17-24(15)22-13(6-28-17)10-4-8-3-9(18)5-11(19)14(8)26-16(10)25/h2-5H,6H2,1H3
InChIKeyHGFYPEXNDBHCMY-UHFFFAOYSA-N
MW523.17 g/mol
LogP4.23
Rot. Bonds2

About 6,8-dibromo-3-[3-(5-methyl-1,2-oxazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one

6,8-dibromo-3-[3-(5-methyl-1,2-oxazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one (PubChem CID 139229511) has the molecular formula C17H9Br2N5O3S and a molecular weight of 523.17 g/mol. Its IUPAC name is 6,8-dibromo-3-[3-(5-methyl-1,2-oxazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one.

Molecular Properties

Compound Name6,8-dibromo-3-[3-(5-methyl-1,2-oxazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one
PubChem CID139229511
Molecular FormulaC17H9Br2N5O3S
Molecular Weight523.17 g/mol
Exact Mass520.88
IUPAC Name6,8-dibromo-3-[3-(5-methyl-1,2-oxazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one
SMILESCc1cc(-c2nnc3n2N=C(c2cc4cc(Br)cc(Br)c4oc2=O)CS3)no1
InChIInChI=1S/C17H9Br2N5O3S/c1-7-2-12(23-27-7)15-20-21-17-24(15)22-13(6-28-17)10-4-8-3-9(18)5-11(19)14(8)26-16(10)25/h2-5H,6H2,1H3
InChIKeyHGFYPEXNDBHCMY-UHFFFAOYSA-N
XLogP4.23
TPSA99.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.17
LogP ≤ 54.23
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 6,8-dibromo-3-[3-(5-methyl-1,2-oxazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one?
The IUPAC name of 6,8-dibromo-3-[3-(5-methyl-1,2-oxazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one (CID 139229511) is 6,8-dibromo-3-[3-(5-methyl-1,2-oxazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one.
What is the SMILES notation for 6,8-dibromo-3-[3-(5-methyl-1,2-oxazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one?
The canonical SMILES for 6,8-dibromo-3-[3-(5-methyl-1,2-oxazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one is Cc1cc(-c2nnc3n2N=C(c2cc4cc(Br)cc(Br)c4oc2=O)CS3)no1.
What is the InChIKey of 6,8-dibromo-3-[3-(5-methyl-1,2-oxazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one?
The InChIKey is HGFYPEXNDBHCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Br2N5O3S/c1-7-2-12(23-27-7)15-20-21-17-24(15)22-13(6-28-17)10-4-8-3-9(18)5-11(19)14(8)26-16(10)25/h2-5H,6H2,1H3.
What are the key properties of 6,8-dibromo-3-[3-(5-methyl-1,2-oxazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one?
6,8-dibromo-3-[3-(5-methyl-1,2-oxazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one has a molecular weight of 523.17 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-[3-(5-methyl-1,2-oxazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one is sourced from PubChem (CID 139229511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).