2-(2-oxo-1-prop-2-enylindol-3-ylidene)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C22H14N4O3S — CID 3844830

IUPAC2-(2-oxo-1-prop-2-enylindol-3-ylidene)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESC=CCN1C(=O)C(=c2sc3nc(=O)c(-c4ccccc4)nn3c2=O)c2ccccc21
InChIInChI=1S/C22H14N4O3S/c1-2-12-25-15-11-7-6-10-14(15)16(20(25)28)18-21(29)26-22(30-18)23-19(27)17(24-26)13-8-4-3-5-9-13/h2-11H,1,12H2
InChIKeyGYQVVDBGGWKJBC-UHFFFAOYSA-N
MW414.45 g/mol
LogP1.63
Rot. Bonds3

About 2-(2-oxo-1-prop-2-enylindol-3-ylidene)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

2-(2-oxo-1-prop-2-enylindol-3-ylidene)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 3844830) has the molecular formula C22H14N4O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is 2-(2-oxo-1-prop-2-enylindol-3-ylidene)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name2-(2-oxo-1-prop-2-enylindol-3-ylidene)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID3844830
Molecular FormulaC22H14N4O3S
Molecular Weight414.45 g/mol
Exact Mass414.08
IUPAC Name2-(2-oxo-1-prop-2-enylindol-3-ylidene)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESC=CCN1C(=O)C(=c2sc3nc(=O)c(-c4ccccc4)nn3c2=O)c2ccccc21
InChIInChI=1S/C22H14N4O3S/c1-2-12-25-15-11-7-6-10-14(15)16(20(25)28)18-21(29)26-22(30-18)23-19(27)17(24-26)13-8-4-3-5-9-13/h2-11H,1,12H2
InChIKeyGYQVVDBGGWKJBC-UHFFFAOYSA-N
XLogP1.63
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-1-prop-2-enylindol-3-ylidene)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of 2-(2-oxo-1-prop-2-enylindol-3-ylidene)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 3844830) is 2-(2-oxo-1-prop-2-enylindol-3-ylidene)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for 2-(2-oxo-1-prop-2-enylindol-3-ylidene)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for 2-(2-oxo-1-prop-2-enylindol-3-ylidene)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is C=CCN1C(=O)C(=c2sc3nc(=O)c(-c4ccccc4)nn3c2=O)c2ccccc21.
What is the InChIKey of 2-(2-oxo-1-prop-2-enylindol-3-ylidene)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is GYQVVDBGGWKJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O3S/c1-2-12-25-15-11-7-6-10-14(15)16(20(25)28)18-21(29)26-22(30-18)23-19(27)17(24-26)13-8-4-3-5-9-13/h2-11H,1,12H2.
What are the key properties of 2-(2-oxo-1-prop-2-enylindol-3-ylidene)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
2-(2-oxo-1-prop-2-enylindol-3-ylidene)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 414.45 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1-prop-2-enylindol-3-ylidene)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 3844830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).