5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C22H15BrN4O3S — CID 5269097

IUPAC5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESC=CCOc1ccc(-c2nc3sc(=C4C(=O)N(C)c5ccc(Br)cc54)c(=O)n3n2)cc1
InChIInChI=1S/C22H15BrN4O3S/c1-3-10-30-14-7-4-12(5-8-14)19-24-22-27(25-19)21(29)18(31-22)17-15-11-13(23)6-9-16(15)26(2)20(17)28/h3-9,11H,1,10H2,2H3
InChIKeyBMDNVQDACBTTPT-UHFFFAOYSA-N
MW495.36 g/mol
LogP3.04
Rot. Bonds4

About 5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 5269097) has the molecular formula C22H15BrN4O3S and a molecular weight of 495.36 g/mol. Its IUPAC name is 5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID5269097
Molecular FormulaC22H15BrN4O3S
Molecular Weight495.36 g/mol
Exact Mass494.00
IUPAC Name5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESC=CCOc1ccc(-c2nc3sc(=C4C(=O)N(C)c5ccc(Br)cc54)c(=O)n3n2)cc1
InChIInChI=1S/C22H15BrN4O3S/c1-3-10-30-14-7-4-12(5-8-14)19-24-22-27(25-19)21(29)18(31-22)17-15-11-13(23)6-9-16(15)26(2)20(17)28/h3-9,11H,1,10H2,2H3
InChIKeyBMDNVQDACBTTPT-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'}

Analyze 5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 5269097) is 5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is C=CCOc1ccc(-c2nc3sc(=C4C(=O)N(C)c5ccc(Br)cc54)c(=O)n3n2)cc1.
What is the InChIKey of 5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is BMDNVQDACBTTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN4O3S/c1-3-10-30-14-7-4-12(5-8-14)19-24-22-27(25-19)21(29)18(31-22)17-15-11-13(23)6-9-16(15)26(2)20(17)28/h3-9,11H,1,10H2,2H3.
What are the key properties of 5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2-(4-prop-2-enoxyphenyl)-[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-1-methyl-2-oxoindol-3-ylidene)-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 5269097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).