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

C20H14N4O3S — CID 22588383

IUPAC3-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one
SMILESCOc1cccc(-c2nnc3n2N=C(c2cc4ccccc4oc2=O)CS3)c1
InChIInChI=1S/C20H14N4O3S/c1-26-14-7-4-6-13(9-14)18-21-22-20-24(18)23-16(11-28-20)15-10-12-5-2-3-8-17(12)27-19(15)25/h2-10H,11H2,1H3
InChIKeyCSENXMUVKZZOAB-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.42
Rot. Bonds3

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

3-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one (PubChem CID 22588383) has the molecular formula C20H14N4O3S and a molecular weight of 390.42 g/mol. Its IUPAC name is 3-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one.

Molecular Properties

Compound Name3-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one
PubChem CID22588383
Molecular FormulaC20H14N4O3S
Molecular Weight390.42 g/mol
Exact Mass390.08
IUPAC Name3-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one
SMILESCOc1cccc(-c2nnc3n2N=C(c2cc4ccccc4oc2=O)CS3)c1
InChIInChI=1S/C20H14N4O3S/c1-26-14-7-4-6-13(9-14)18-21-22-20-24(18)23-16(11-28-20)15-10-12-5-2-3-8-17(12)27-19(15)25/h2-10H,11H2,1H3
InChIKeyCSENXMUVKZZOAB-UHFFFAOYSA-N
XLogP3.42
TPSA82.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one?
The IUPAC name of 3-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one (CID 22588383) is 3-[3-(3-methoxyphenyl)-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-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one?
The canonical SMILES for 3-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one is COc1cccc(-c2nnc3n2N=C(c2cc4ccccc4oc2=O)CS3)c1.
What is the InChIKey of 3-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one?
The InChIKey is CSENXMUVKZZOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3S/c1-26-14-7-4-6-13(9-14)18-21-22-20-24(18)23-16(11-28-20)15-10-12-5-2-3-8-17(12)27-19(15)25/h2-10H,11H2,1H3.
What are the key properties of 3-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one?
3-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one has a molecular weight of 390.42 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one is sourced from PubChem (CID 22588383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).