2-phenyl-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C24H14N4O2S — CID 4709520

IUPAC2-phenyl-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1c(=Cc2ccc3noc(-c4ccccc4)c3c2)sc2nc(-c3ccccc3)nn12
InChIInChI=1S/C24H14N4O2S/c29-23-20(31-24-25-22(26-28(23)24)17-9-5-2-6-10-17)14-15-11-12-19-18(13-15)21(30-27-19)16-7-3-1-4-8-16/h1-14H
InChIKeyDXFLTEZJNWJSAB-UHFFFAOYSA-N
MW422.47 g/mol
LogP4.17
Rot. Bonds3

About 2-phenyl-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

2-phenyl-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4709520) has the molecular formula C24H14N4O2S and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-phenyl-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-phenyl-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID4709520
Molecular FormulaC24H14N4O2S
Molecular Weight422.47 g/mol
Exact Mass422.08
IUPAC Name2-phenyl-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1c(=Cc2ccc3noc(-c4ccccc4)c3c2)sc2nc(-c3ccccc3)nn12
InChIInChI=1S/C24H14N4O2S/c29-23-20(31-24-25-22(26-28(23)24)17-9-5-2-6-10-17)14-15-11-12-19-18(13-15)21(30-27-19)16-7-3-1-4-8-16/h1-14H
InChIKeyDXFLTEZJNWJSAB-UHFFFAOYSA-N
XLogP4.17
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5E)-5-benzylidene-2-[3-[(5E)-5-benzylidene-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 10007247
(5Z)-2-phenyl-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6126652
(5Z)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6047432
5-[(2,4-dichlorophenyl)methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2874337
(5Z)-5-benzylidene-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 699996
5-[(2-fluorophenyl)methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3547902
(5Z)-2-(4-fluorophenyl)-5-[(3-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 933230
(5Z)-2-phenyl-5-[(5-phenylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 7454576
(5E)-5-[(2-chlorophenyl)methylidene]-2-[3-[(5E)-5-[(2-chlorophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 10326254
(5Z)-2-(4-fluorophenyl)-5-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 931377
(5Z)-2-(4-methylphenyl)-5-[(3-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852897
(5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2139203

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-phenyl-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4709520) is 2-phenyl-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-phenyl-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-phenyl-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is O=c1c(=Cc2ccc3noc(-c4ccccc4)c3c2)sc2nc(-c3ccccc3)nn12.
What is the InChIKey of 2-phenyl-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is DXFLTEZJNWJSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N4O2S/c29-23-20(31-24-25-22(26-28(23)24)17-9-5-2-6-10-17)14-15-11-12-19-18(13-15)21(30-27-19)16-7-3-1-4-8-16/h1-14H.
What are the key properties of 2-phenyl-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-phenyl-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 422.47 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4709520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).