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

C19H17N3O2S2 — CID 5159817

IUPAC2-(4-butoxyphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCCOc1ccc(-c2nc3sc(=Cc4cccs4)c(=O)n3n2)cc1
InChIInChI=1S/C19H17N3O2S2/c1-2-3-10-24-14-8-6-13(7-9-14)17-20-19-22(21-17)18(23)16(26-19)12-15-5-4-11-25-15/h4-9,11-12H,2-3,10H2,1H3
InChIKeyVNTHPNIGAPAXFN-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.61
Rot. Bonds6

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

2-(4-butoxyphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 5159817) has the molecular formula C19H17N3O2S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID5159817
Molecular FormulaC19H17N3O2S2
Molecular Weight383.50 g/mol
Exact Mass383.08
IUPAC Name2-(4-butoxyphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCCOc1ccc(-c2nc3sc(=Cc4cccs4)c(=O)n3n2)cc1
InChIInChI=1S/C19H17N3O2S2/c1-2-3-10-24-14-8-6-13(7-9-14)17-20-19-22(21-17)18(23)16(26-19)12-15-5-4-11-25-15/h4-9,11-12H,2-3,10H2,1H3
InChIKeyVNTHPNIGAPAXFN-UHFFFAOYSA-N
XLogP3.61
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.61
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

(5E)-2-(4-ethoxyphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2144155
2-(4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 696170
(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
(5Z)-2-(4-methylphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2139191
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
5-[(2-fluorophenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3666006
5-[(2-butoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4277477
2-(4-butoxyphenyl)-5-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2912159
2-(4-butoxyphenyl)-5-[(3,4-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2912685

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-(4-butoxyphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 5159817) is 2-(4-butoxyphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-(4-butoxyphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-(4-butoxyphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCOc1ccc(-c2nc3sc(=Cc4cccs4)c(=O)n3n2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is VNTHPNIGAPAXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S2/c1-2-3-10-24-14-8-6-13(7-9-14)17-20-19-22(21-17)18(23)16(26-19)12-15-5-4-11-25-15/h4-9,11-12H,2-3,10H2,1H3.
What are the key properties of 2-(4-butoxyphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-(4-butoxyphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 383.50 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 5159817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).