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

C21H17Cl2N3O2S — CID 2912685

IUPAC2-(4-butoxyphenyl)-5-[(3,4-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCCOc1ccc(-c2nc3sc(=Cc4ccc(Cl)c(Cl)c4)c(=O)n3n2)cc1
InChIInChI=1S/C21H17Cl2N3O2S/c1-2-3-10-28-15-7-5-14(6-8-15)19-24-21-26(25-19)20(27)18(29-21)12-13-4-9-16(22)17(23)11-13/h4-9,11-12H,2-3,10H2,1H3
InChIKeyKTTFMZVIIRHKMK-UHFFFAOYSA-N
MW446.36 g/mol
LogP4.85
Rot. Bonds6

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

2-(4-butoxyphenyl)-5-[(3,4-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 2912685) has the molecular formula C21H17Cl2N3O2S and a molecular weight of 446.36 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-[(3,4-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-5-[(3,4-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID2912685
Molecular FormulaC21H17Cl2N3O2S
Molecular Weight446.36 g/mol
Exact Mass445.04
IUPAC Name2-(4-butoxyphenyl)-5-[(3,4-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCCOc1ccc(-c2nc3sc(=Cc4ccc(Cl)c(Cl)c4)c(=O)n3n2)cc1
InChIInChI=1S/C21H17Cl2N3O2S/c1-2-3-10-28-15-7-5-14(6-8-15)19-24-21-26(25-19)20(27)18(29-21)12-13-4-9-16(22)17(23)11-13/h4-9,11-12H,2-3,10H2,1H3
InChIKeyKTTFMZVIIRHKMK-UHFFFAOYSA-N
XLogP4.85
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6379113
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23431111
5-[(4-butoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4099555
2-(4-butoxyphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4089325
2-(4-methylphenyl)-5-[(4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4601491
5-[(3,4-diethoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4081855
2-(4-butoxyphenyl)-5-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2912159
5-benzylidene-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3677078
5-[(2,6-dichlorophenyl)methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3811718
2-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5048515
5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3762610
5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3258706

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-5-[(3,4-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-(4-butoxyphenyl)-5-[(3,4-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 2912685) is 2-(4-butoxyphenyl)-5-[(3,4-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-(4-butoxyphenyl)-5-[(3,4-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-(4-butoxyphenyl)-5-[(3,4-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCOc1ccc(-c2nc3sc(=Cc4ccc(Cl)c(Cl)c4)c(=O)n3n2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-5-[(3,4-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is KTTFMZVIIRHKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2S/c1-2-3-10-28-15-7-5-14(6-8-15)19-24-21-26(25-19)20(27)18(29-21)12-13-4-9-16(22)17(23)11-13/h4-9,11-12H,2-3,10H2,1H3.
What are the key properties of 2-(4-butoxyphenyl)-5-[(3,4-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-(4-butoxyphenyl)-5-[(3,4-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 446.36 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-5-[(3,4-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 2912685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).