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

C21H18ClN3O2S — CID 3353460

IUPAC5-[(2-butoxyphenyl)methylidene]-2-(2-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCCOc1ccccc1C=c1sc2nc(-c3ccccc3Cl)nn2c1=O
InChIInChI=1S/C21H18ClN3O2S/c1-2-3-12-27-17-11-7-4-8-14(17)13-18-20(26)25-21(28-18)23-19(24-25)15-9-5-6-10-16(15)22/h4-11,13H,2-3,12H2,1H3
InChIKeyQEWILYGOGFLGGN-UHFFFAOYSA-N
MW411.91 g/mol
LogP4.20
Rot. Bonds6

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

5-[(2-butoxyphenyl)methylidene]-2-(2-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3353460) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is 5-[(2-butoxyphenyl)methylidene]-2-(2-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name5-[(2-butoxyphenyl)methylidene]-2-(2-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID3353460
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC Name5-[(2-butoxyphenyl)methylidene]-2-(2-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCCOc1ccccc1C=c1sc2nc(-c3ccccc3Cl)nn2c1=O
InChIInChI=1S/C21H18ClN3O2S/c1-2-3-12-27-17-11-7-4-8-14(17)13-18-20(26)25-21(28-18)23-19(24-25)15-9-5-6-10-16(15)22/h4-11,13H,2-3,12H2,1H3
InChIKeyQEWILYGOGFLGGN-UHFFFAOYSA-N
XLogP4.20
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(2-butoxyphenyl)methylidene]-2-(2-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2-butoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3819318
2-(2,4-dichlorophenyl)-5-[(2-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3801706
(5E)-5-[(2-pentoxyphenyl)methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6091734
5-[(2-butoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4277477
5-[(2-hexoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3335646
(5Z)-2-(4-propoxyphenyl)-5-[(2-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6074997
(5Z)-5-[(2-butoxyphenyl)methylidene]-2-[(E)-2-(4-chlorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23430890
(5Z)-2-(4-pentoxyphenyl)-5-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6056357
5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3745874
(5Z)-2-(2-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852977
[2-[[2-(4-hexoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 5269304
5-[(2-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3656487

Frequently Asked Questions

What is the IUPAC name of 5-[(2-butoxyphenyl)methylidene]-2-(2-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 5-[(2-butoxyphenyl)methylidene]-2-(2-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3353460) is 5-[(2-butoxyphenyl)methylidene]-2-(2-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 5-[(2-butoxyphenyl)methylidene]-2-(2-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 5-[(2-butoxyphenyl)methylidene]-2-(2-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCOc1ccccc1C=c1sc2nc(-c3ccccc3Cl)nn2c1=O.
What is the InChIKey of 5-[(2-butoxyphenyl)methylidene]-2-(2-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is QEWILYGOGFLGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c1-2-3-12-27-17-11-7-4-8-14(17)13-18-20(26)25-21(28-18)23-19(24-25)15-9-5-6-10-16(15)22/h4-11,13H,2-3,12H2,1H3.
What are the key properties of 5-[(2-butoxyphenyl)methylidene]-2-(2-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
5-[(2-butoxyphenyl)methylidene]-2-(2-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 411.91 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-butoxyphenyl)methylidene]-2-(2-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3353460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).