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

C22H12N4O4S — CID 155523206

IUPAC3-[3-(2-oxochromen-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1C1=Nn2c(nnc2-c2cc3ccccc3oc2=O)SC1
InChIInChI=1S/C22H12N4O4S/c27-20-14(9-12-5-1-3-7-17(12)29-20)16-11-31-22-24-23-19(26(22)25-16)15-10-13-6-2-4-8-18(13)30-21(15)28/h1-10H,11H2
InChIKeyVCVUHVJTTAHPGP-UHFFFAOYSA-N
MW428.43 g/mol
LogP3.52
Rot. Bonds2

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

3-[3-(2-oxochromen-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one (PubChem CID 155523206) has the molecular formula C22H12N4O4S and a molecular weight of 428.43 g/mol. Its IUPAC name is 3-[3-(2-oxochromen-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one.

Molecular Properties

Compound Name3-[3-(2-oxochromen-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one
PubChem CID155523206
Molecular FormulaC22H12N4O4S
Molecular Weight428.43 g/mol
Exact Mass428.06
IUPAC Name3-[3-(2-oxochromen-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1C1=Nn2c(nnc2-c2cc3ccccc3oc2=O)SC1
InChIInChI=1S/C22H12N4O4S/c27-20-14(9-12-5-1-3-7-17(12)29-20)16-11-31-22-24-23-19(26(22)25-16)15-10-13-6-2-4-8-18(13)30-21(15)28/h1-10H,11H2
InChIKeyVCVUHVJTTAHPGP-UHFFFAOYSA-N
XLogP3.52
TPSA103.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.52
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-(2-oxochromen-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one?
The IUPAC name of 3-[3-(2-oxochromen-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one (CID 155523206) is 3-[3-(2-oxochromen-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 3-[3-(2-oxochromen-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one?
The canonical SMILES for 3-[3-(2-oxochromen-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one is O=c1oc2ccccc2cc1C1=Nn2c(nnc2-c2cc3ccccc3oc2=O)SC1.
What is the InChIKey of 3-[3-(2-oxochromen-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one?
The InChIKey is VCVUHVJTTAHPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N4O4S/c27-20-14(9-12-5-1-3-7-17(12)29-20)16-11-31-22-24-23-19(26(22)25-16)15-10-13-6-2-4-8-18(13)30-21(15)28/h1-10H,11H2.
What are the key properties of 3-[3-(2-oxochromen-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one?
3-[3-(2-oxochromen-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one has a molecular weight of 428.43 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-oxochromen-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one is sourced from PubChem (CID 155523206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).