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

C18H12BrN3OS2 — CID 3657907

IUPAC2-(2-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCSc1ccc(C=c2sc3nc(-c4ccccc4Br)nn3c2=O)cc1
InChIInChI=1S/C18H12BrN3OS2/c1-24-12-8-6-11(7-9-12)10-15-17(23)22-18(25-15)20-16(21-22)13-4-2-3-5-14(13)19/h2-10H,1H3
InChIKeyMIXYMWXJLLYWPB-UHFFFAOYSA-N
MW430.35 g/mol
LogP3.85
Rot. Bonds3

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

2-(2-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3657907) has the molecular formula C18H12BrN3OS2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID3657907
Molecular FormulaC18H12BrN3OS2
Molecular Weight430.35 g/mol
Exact Mass428.96
IUPAC Name2-(2-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCSc1ccc(C=c2sc3nc(-c4ccccc4Br)nn3c2=O)cc1
InChIInChI=1S/C18H12BrN3OS2/c1-24-12-8-6-11(7-9-12)10-15-17(23)22-18(25-15)20-16(21-22)13-4-2-3-5-14(13)19/h2-10H,1H3
InChIKeyMIXYMWXJLLYWPB-UHFFFAOYSA-N
XLogP3.85
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5Z)-5-benzylidene-2-(2-bromophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6518745
2-(2-bromophenyl)-5-[(4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3788048
2-(2-bromophenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3760566
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
(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6381609
5-[(4-methylsulfanylphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4284865
[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 6125296
2-(2-methoxyphenyl)-5-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3724275
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-[(5Z)-5-[(2-bromophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 6056319
(5Z)-2-(4-fluorophenyl)-5-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 931377

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-(2-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3657907) is 2-(2-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-(2-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-(2-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CSc1ccc(C=c2sc3nc(-c4ccccc4Br)nn3c2=O)cc1.
What is the InChIKey of 2-(2-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is MIXYMWXJLLYWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3OS2/c1-24-12-8-6-11(7-9-12)10-15-17(23)22-18(25-15)20-16(21-22)13-4-2-3-5-14(13)19/h2-10H,1H3.
What are the key properties of 2-(2-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-(2-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 430.35 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3657907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).