(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C25H20BrN3O2S — CID 32885018

IUPAC(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(C)(C)c1ccc(-c2nc3s/c(=C/c4ccc(-c5cccc(Br)c5)o4)c(=O)n3n2)cc1
InChIInChI=1S/C25H20BrN3O2S/c1-25(2,3)17-9-7-15(8-10-17)22-27-24-29(28-22)23(30)21(32-24)14-19-11-12-20(31-19)16-5-4-6-18(26)13-16/h4-14H,1-3H3/b21-14+
InChIKeyVLMLYAZXNLUBBI-KGENOOAVSA-N
MW506.43 g/mol
LogP5.69
Rot. Bonds3

About (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 32885018) has the molecular formula C25H20BrN3O2S and a molecular weight of 506.43 g/mol. Its IUPAC name is (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID32885018
Molecular FormulaC25H20BrN3O2S
Molecular Weight506.43 g/mol
Exact Mass505.05
IUPAC Name(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(C)(C)c1ccc(-c2nc3s/c(=C/c4ccc(-c5cccc(Br)c5)o4)c(=O)n3n2)cc1
InChIInChI=1S/C25H20BrN3O2S/c1-25(2,3)17-9-7-15(8-10-17)22-27-24-29(28-22)23(30)21(32-24)14-19-11-12-20(31-19)16-5-4-6-18(26)13-16/h4-14H,1-3H3/b21-14+
InChIKeyVLMLYAZXNLUBBI-KGENOOAVSA-N
XLogP5.69
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.43
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5Z)-2-(4-bromophenyl)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527387
(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6124679
(5Z)-2-(4-tert-butylphenyl)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6124973
(5Z)-2-(4-tert-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6124556
(5Z)-2-(4-bromophenyl)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527397
(5Z)-2-(4-tert-butylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6003604
(5Z)-2-(4-bromophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527358
(5Z)-2-phenyl-5-[(5-phenylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 7454576
4-[5-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 6196521
(5Z)-2-(4-bromophenyl)-5-[(4-tert-butylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527410
(5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6124554
2-(4-methoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3502120

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 32885018) is (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CC(C)(C)c1ccc(-c2nc3s/c(=C/c4ccc(-c5cccc(Br)c5)o4)c(=O)n3n2)cc1.
What is the InChIKey of (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is VLMLYAZXNLUBBI-KGENOOAVSA-N. The full InChI is InChI=1S/C25H20BrN3O2S/c1-25(2,3)17-9-7-15(8-10-17)22-27-24-29(28-22)23(30)21(32-24)14-19-11-12-20(31-19)16-5-4-6-18(26)13-16/h4-14H,1-3H3/b21-14+.
What are the key properties of (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 506.43 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 32885018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).