2-(2-bromophenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C20H16BrN3O4S — CID 3760566

IUPAC2-(2-bromophenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1cc(C=c2sc3nc(-c4ccccc4Br)nn3c2=O)cc(OC)c1OC
InChIInChI=1S/C20H16BrN3O4S/c1-26-14-8-11(9-15(27-2)17(14)28-3)10-16-19(25)24-20(29-16)22-18(23-24)12-6-4-5-7-13(12)21/h4-10H,1-3H3
InChIKeyVUEQPAZULUNLOB-UHFFFAOYSA-N
MW474.34 g/mol
LogP3.15
Rot. Bonds5

About 2-(2-bromophenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

2-(2-bromophenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3760566) has the molecular formula C20H16BrN3O4S and a molecular weight of 474.34 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID3760566
Molecular FormulaC20H16BrN3O4S
Molecular Weight474.34 g/mol
Exact Mass473.00
IUPAC Name2-(2-bromophenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1cc(C=c2sc3nc(-c4ccccc4Br)nn3c2=O)cc(OC)c1OC
InChIInChI=1S/C20H16BrN3O4S/c1-26-14-8-11(9-15(27-2)17(14)28-3)10-16-19(25)24-20(29-16)22-18(23-24)12-6-4-5-7-13(12)21/h4-10H,1-3H3
InChIKeyVUEQPAZULUNLOB-UHFFFAOYSA-N
XLogP3.15
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5Z)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6047432
2-(2-bromophenyl)-5-[(4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3788048
(5Z)-5-benzylidene-2-(2-bromophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6518745
(5E)-2-(2,4-dichlorophenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2060686
2-(2-bromophenyl)-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3818588
2-(4-tert-butylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4615758
2-(2-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3657907
5-[(4-fluorophenyl)methylidene]-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3821236
(5Z)-2-(2-bromophenyl)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2043366
2-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1192084
(2Z)-6-phenyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1183692
2-(2-methoxyphenyl)-5-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3724275

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-(2-bromophenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3760566) is 2-(2-bromophenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-(2-bromophenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-(2-bromophenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1cc(C=c2sc3nc(-c4ccccc4Br)nn3c2=O)cc(OC)c1OC.
What is the InChIKey of 2-(2-bromophenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is VUEQPAZULUNLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O4S/c1-26-14-8-11(9-15(27-2)17(14)28-3)10-16-19(25)24-20(29-16)22-18(23-24)12-6-4-5-7-13(12)21/h4-10H,1-3H3.
What are the key properties of 2-(2-bromophenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-(2-bromophenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 474.34 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3760566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).