5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C22H15BrN4O3S — CID 3737968

IUPAC5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESC=CCN1C(=O)C(=c2sc3nc(-c4ccccc4OC)nn3c2=O)c2cc(Br)ccc21
InChIInChI=1S/C22H15BrN4O3S/c1-3-10-26-15-9-8-12(23)11-14(15)17(20(26)28)18-21(29)27-22(31-18)24-19(25-27)13-6-4-5-7-16(13)30-2/h3-9,11H,1,10H2,2H3
InChIKeyXGRNMFNNXCGCQZ-UHFFFAOYSA-N
MW495.36 g/mol
LogP3.04
Rot. Bonds4

About 5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3737968) has the molecular formula C22H15BrN4O3S and a molecular weight of 495.36 g/mol. Its IUPAC name is 5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID3737968
Molecular FormulaC22H15BrN4O3S
Molecular Weight495.36 g/mol
Exact Mass494.00
IUPAC Name5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESC=CCN1C(=O)C(=c2sc3nc(-c4ccccc4OC)nn3c2=O)c2cc(Br)ccc21
InChIInChI=1S/C22H15BrN4O3S/c1-3-10-26-15-9-8-12(23)11-14(15)17(20(26)28)18-21(29)27-22(31-18)24-19(25-27)13-6-4-5-7-16(13)30-2/h3-9,11H,1,10H2,2H3
InChIKeyXGRNMFNNXCGCQZ-UHFFFAOYSA-N
XLogP3.04
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.36
LogP ≤ 53.04
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 5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3737968) is 5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is C=CCN1C(=O)C(=c2sc3nc(-c4ccccc4OC)nn3c2=O)c2cc(Br)ccc21.
What is the InChIKey of 5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is XGRNMFNNXCGCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN4O3S/c1-3-10-26-15-9-8-12(23)11-14(15)17(20(26)28)18-21(29)27-22(31-18)24-19(25-27)13-6-4-5-7-16(13)30-2/h3-9,11H,1,10H2,2H3.
What are the key properties of 5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 495.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3737968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).