(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C25H18BrN3O2S — CID 50853065

IUPAC(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1ccc(-c2nc3s/c(=C/c4ccc(OCc5ccc(Br)cc5)cc4)c(=O)n3n2)cc1
InChIInChI=1S/C25H18BrN3O2S/c1-16-2-8-19(9-3-16)23-27-25-29(28-23)24(30)22(32-25)14-17-6-12-21(13-7-17)31-15-18-4-10-20(26)11-5-18/h2-14H,15H2,1H3/b22-14+
InChIKeyUDZGACCHPVCMCN-HYARGMPZSA-N
MW504.41 g/mol
LogP5.02
Rot. Bonds5

About (5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 50853065) has the molecular formula C25H18BrN3O2S and a molecular weight of 504.41 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID50853065
Molecular FormulaC25H18BrN3O2S
Molecular Weight504.41 g/mol
Exact Mass503.03
IUPAC Name(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1ccc(-c2nc3s/c(=C/c4ccc(OCc5ccc(Br)cc5)cc4)c(=O)n3n2)cc1
InChIInChI=1S/C25H18BrN3O2S/c1-16-2-8-19(9-3-16)23-27-25-29(28-23)24(30)22(32-25)14-17-6-12-21(13-7-17)31-15-18-4-10-20(26)11-5-18/h2-14H,15H2,1H3/b22-14+
InChIKeyUDZGACCHPVCMCN-HYARGMPZSA-N
XLogP5.02
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.41
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromophenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2908471
(5Z)-2-(4-ethoxyphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6125138
2-[4-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenoxy]acetamide
CID 6126466
2-(4-methylphenyl)-5-[(4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4601491
(5E)-2-(4-chlorophenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50853106
(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50853129
(5Z)-2-(4-bromophenyl)-5-[(4-iodophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6126355
(5Z)-2-(4-bromophenyl)-5-[(4-tert-butylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527410
6-[(4-methylphenyl)methyl]-2-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3820581
5-[(4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2908509
2-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5048515
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6379113

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 50853065) is (5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is Cc1ccc(-c2nc3s/c(=C/c4ccc(OCc5ccc(Br)cc5)cc4)c(=O)n3n2)cc1.
What is the InChIKey of (5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is UDZGACCHPVCMCN-HYARGMPZSA-N. The full InChI is InChI=1S/C25H18BrN3O2S/c1-16-2-8-19(9-3-16)23-27-25-29(28-23)24(30)22(32-25)14-17-6-12-21(13-7-17)31-15-18-4-10-20(26)11-5-18/h2-14H,15H2,1H3/b22-14+.
What are the key properties of (5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 504.41 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 50853065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).