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

C25H28N4O2S — CID 2912159

IUPAC2-(4-butoxyphenyl)-5-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCCOc1ccc(-c2nc3sc(=Cc4ccc(N(CC)CC)cc4)c(=O)n3n2)cc1
InChIInChI=1S/C25H28N4O2S/c1-4-7-16-31-21-14-10-19(11-15-21)23-26-25-29(27-23)24(30)22(32-25)17-18-8-12-20(13-9-18)28(5-2)6-3/h8-15,17H,4-7,16H2,1-3H3
InChIKeySWKKUMHGKVWUBL-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.39
Rot. Bonds9

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

2-(4-butoxyphenyl)-5-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 2912159) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-5-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID2912159
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name2-(4-butoxyphenyl)-5-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCCOc1ccc(-c2nc3sc(=Cc4ccc(N(CC)CC)cc4)c(=O)n3n2)cc1
InChIInChI=1S/C25H28N4O2S/c1-4-7-16-31-21-14-10-19(11-15-21)23-26-25-29(27-23)24(30)22(32-25)17-18-8-12-20(13-9-18)28(5-2)6-3/h8-15,17H,4-7,16H2,1-3H3
InChIKeySWKKUMHGKVWUBL-UHFFFAOYSA-N
XLogP4.39
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-methylphenyl)-5-[(4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4601491
5-benzylidene-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3677078
2-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5048515
2-(4-butoxyphenyl)-5-[(3,4-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2912685
2-(4-fluorophenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3538407
[4-[[2-(4-hexoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 3318051
2-(4-butoxyphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4089325
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-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5159817

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-5-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-(4-butoxyphenyl)-5-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 2912159) is 2-(4-butoxyphenyl)-5-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-(4-butoxyphenyl)-5-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-(4-butoxyphenyl)-5-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCOc1ccc(-c2nc3sc(=Cc4ccc(N(CC)CC)cc4)c(=O)n3n2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-5-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is SWKKUMHGKVWUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-4-7-16-31-21-14-10-19(11-15-21)23-26-25-29(27-23)24(30)22(32-25)17-18-8-12-20(13-9-18)28(5-2)6-3/h8-15,17H,4-7,16H2,1-3H3.
What are the key properties of 2-(4-butoxyphenyl)-5-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-(4-butoxyphenyl)-5-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 448.59 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-5-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 2912159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).