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

C22H19Cl2N3O3S — CID 3745874

IUPAC5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCCOc1ccc(C=c2sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)cc1OC
InChIInChI=1S/C22H19Cl2N3O3S/c1-3-4-9-30-17-8-5-13(10-18(17)29-2)11-19-21(28)27-22(31-19)25-20(26-27)15-7-6-14(23)12-16(15)24/h5-8,10-12H,3-4,9H2,1-2H3
InChIKeyCWAUPILACBZTOE-UHFFFAOYSA-N
MW476.39 g/mol
LogP4.86
Rot. Bonds7

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

5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3745874) has the molecular formula C22H19Cl2N3O3S and a molecular weight of 476.39 g/mol. Its IUPAC name is 5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID3745874
Molecular FormulaC22H19Cl2N3O3S
Molecular Weight476.39 g/mol
Exact Mass475.05
IUPAC Name5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCCOc1ccc(C=c2sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)cc1OC
InChIInChI=1S/C22H19Cl2N3O3S/c1-3-4-9-30-17-8-5-13(10-18(17)29-2)11-19-21(28)27-22(31-19)25-20(26-27)15-7-6-14(23)12-16(15)24/h5-8,10-12H,3-4,9H2,1-2H3
InChIKeyCWAUPILACBZTOE-UHFFFAOYSA-N
XLogP4.86
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.39
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-2-(2-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852977
(5Z)-2-(2,4-dichlorophenyl)-5-[(4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1335038
(5E)-2-(2,4-dichlorophenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2060686
2-(2,4-dichlorophenyl)-5-[(2-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3801706
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
2-(4-butoxyphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4089325
(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6533215
[2-[5-[(4-hexoxy-3-methoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 3648842
(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6105066
acetic acid;[2-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 45128287
5-[(2-butoxyphenyl)methylidene]-2-(2-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3353460

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3745874) is 5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCOc1ccc(C=c2sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)cc1OC.
What is the InChIKey of 5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is CWAUPILACBZTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O3S/c1-3-4-9-30-17-8-5-13(10-18(17)29-2)11-19-21(28)27-22(31-19)25-20(26-27)15-7-6-14(23)12-16(15)24/h5-8,10-12H,3-4,9H2,1-2H3.
What are the key properties of 5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 476.39 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3745874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).