5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C30H24BrN5O3S — CID 4501795

IUPAC5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCOc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc(OC)c(Br)c4)c(=O)n3n2)cc1
InChIInChI=1S/C30H24BrN5O3S/c1-3-15-39-23-12-9-19(10-13-23)28-32-30-36(34-28)29(37)26(40-30)17-21-18-35(22-7-5-4-6-8-22)33-27(21)20-11-14-25(38-2)24(31)16-20/h4-14,16-18H,3,15H2,1-2H3
InChIKeyVJRNKJQGLWWXLH-UHFFFAOYSA-N
MW614.53 g/mol
LogP5.78
Rot. Bonds8

About 5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4501795) has the molecular formula C30H24BrN5O3S and a molecular weight of 614.53 g/mol. Its IUPAC name is 5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID4501795
Molecular FormulaC30H24BrN5O3S
Molecular Weight614.53 g/mol
Exact Mass613.08
IUPAC Name5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCOc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc(OC)c(Br)c4)c(=O)n3n2)cc1
InChIInChI=1S/C30H24BrN5O3S/c1-3-15-39-23-12-9-19(10-13-23)28-32-30-36(34-28)29(37)26(40-30)17-21-18-35(22-7-5-4-6-8-22)33-27(21)20-11-14-25(38-2)24(31)16-20/h4-14,16-18H,3,15H2,1-2H3
InChIKeyVJRNKJQGLWWXLH-UHFFFAOYSA-N
XLogP5.78
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.53
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-propoxyphenyl)-[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

Related Compounds

(5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23431046
(5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-propoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821063
2-(4-methoxyphenyl)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4507124
5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4251217
2-(4-pentoxyphenyl)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269290
5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269168
2-(4-bromophenyl)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4507372
(5E)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6398331
5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269291
5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269167
5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4176455
(5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23431056

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4501795) is 5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCOc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc(OC)c(Br)c4)c(=O)n3n2)cc1.
What is the InChIKey of 5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is VJRNKJQGLWWXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BrN5O3S/c1-3-15-39-23-12-9-19(10-13-23)28-32-30-36(34-28)29(37)26(40-30)17-21-18-35(22-7-5-4-6-8-22)33-27(21)20-11-14-25(38-2)24(31)16-20/h4-14,16-18H,3,15H2,1-2H3.
What are the key properties of 5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 614.53 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4501795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).