8-methoxy-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

C18H13N5O4S — CID 139229512

IUPAC8-methoxy-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
SMILESCOc1cccc2cc(C3=Nn4c(nnc4-c4cc(C)on4)SC3)c(=O)oc12
InChIInChI=1S/C18H13N5O4S/c1-9-6-12(22-27-9)16-19-20-18-23(16)21-13(8-28-18)11-7-10-4-3-5-14(25-2)15(10)26-17(11)24/h3-7H,8H2,1-2H3
InChIKeyBUKWLAJWLMJVJQ-UHFFFAOYSA-N
MW395.40 g/mol
LogP2.71
Rot. Bonds3

About 8-methoxy-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

8-methoxy-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 139229512) has the molecular formula C18H13N5O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is 8-methoxy-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 Name8-methoxy-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 CID139229512
Molecular FormulaC18H13N5O4S
Molecular Weight395.40 g/mol
Exact Mass395.07
IUPAC Name8-methoxy-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
SMILESCOc1cccc2cc(C3=Nn4c(nnc4-c4cc(C)on4)SC3)c(=O)oc12
InChIInChI=1S/C18H13N5O4S/c1-9-6-12(22-27-9)16-19-20-18-23(16)21-13(8-28-18)11-7-10-4-3-5-14(25-2)15(10)26-17(11)24/h3-7H,8H2,1-2H3
InChIKeyBUKWLAJWLMJVJQ-UHFFFAOYSA-N
XLogP2.71
TPSA108.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-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 8-methoxy-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 139229512) is 8-methoxy-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 8-methoxy-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 8-methoxy-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 COc1cccc2cc(C3=Nn4c(nnc4-c4cc(C)on4)SC3)c(=O)oc12.
What is the InChIKey of 8-methoxy-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 BUKWLAJWLMJVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O4S/c1-9-6-12(22-27-9)16-19-20-18-23(16)21-13(8-28-18)11-7-10-4-3-5-14(25-2)15(10)26-17(11)24/h3-7H,8H2,1-2H3.
What are the key properties of 8-methoxy-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?
8-methoxy-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 395.40 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-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 139229512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).