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

C21H14N4O3S — CID 155559277

IUPAC3-[6-(4-acetylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one
SMILESCC(=O)c1ccc(C2=Nn3c(nnc3-c3cc4ccccc4oc3=O)SC2)cc1
InChIInChI=1S/C21H14N4O3S/c1-12(26)13-6-8-14(9-7-13)17-11-29-21-23-22-19(25(21)24-17)16-10-15-4-2-3-5-18(15)28-20(16)27/h2-10H,11H2,1H3
InChIKeyPYIKQKFQYMLWOT-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.61
Rot. Bonds3

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

3-[6-(4-acetylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one (PubChem CID 155559277) has the molecular formula C21H14N4O3S and a molecular weight of 402.44 g/mol. Its IUPAC name is 3-[6-(4-acetylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one.

Molecular Properties

Compound Name3-[6-(4-acetylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one
PubChem CID155559277
Molecular FormulaC21H14N4O3S
Molecular Weight402.44 g/mol
Exact Mass402.08
IUPAC Name3-[6-(4-acetylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one
SMILESCC(=O)c1ccc(C2=Nn3c(nnc3-c3cc4ccccc4oc3=O)SC2)cc1
InChIInChI=1S/C21H14N4O3S/c1-12(26)13-6-8-14(9-7-13)17-11-29-21-23-22-19(25(21)24-17)16-10-15-4-2-3-5-18(15)28-20(16)27/h2-10H,11H2,1H3
InChIKeyPYIKQKFQYMLWOT-UHFFFAOYSA-N
XLogP3.61
TPSA90.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.61
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-[6-(4-acetylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one?
The IUPAC name of 3-[6-(4-acetylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one (CID 155559277) is 3-[6-(4-acetylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one.
What is the SMILES notation for 3-[6-(4-acetylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one?
The canonical SMILES for 3-[6-(4-acetylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one is CC(=O)c1ccc(C2=Nn3c(nnc3-c3cc4ccccc4oc3=O)SC2)cc1.
What is the InChIKey of 3-[6-(4-acetylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one?
The InChIKey is PYIKQKFQYMLWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O3S/c1-12(26)13-6-8-14(9-7-13)17-11-29-21-23-22-19(25(21)24-17)16-10-15-4-2-3-5-18(15)28-20(16)27/h2-10H,11H2,1H3.
What are the key properties of 3-[6-(4-acetylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one?
3-[6-(4-acetylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one has a molecular weight of 402.44 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-acetylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one is sourced from PubChem (CID 155559277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).