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

C19H14N4O4S — CID 3487628

IUPAC2-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(-c2nc3sc(=Cc4ccccc4[N+](=O)[O-])c(=O)n3n2)cc1
InChIInChI=1S/C19H14N4O4S/c1-2-27-14-9-7-12(8-10-14)17-20-19-22(21-17)18(24)16(28-19)11-13-5-3-4-6-15(13)23(25)26/h3-11H,2H2,1H3
InChIKeyXLCUHXFUWXXVSL-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.67
Rot. Bonds5

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

2-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3487628) has the molecular formula C19H14N4O4S and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID3487628
Molecular FormulaC19H14N4O4S
Molecular Weight394.41 g/mol
Exact Mass394.07
IUPAC Name2-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(-c2nc3sc(=Cc4ccccc4[N+](=O)[O-])c(=O)n3n2)cc1
InChIInChI=1S/C19H14N4O4S/c1-2-27-14-9-7-12(8-10-14)17-20-19-22(21-17)18(24)16(28-19)11-13-5-3-4-6-15(13)23(25)26/h3-11H,2H2,1H3
InChIKeyXLCUHXFUWXXVSL-UHFFFAOYSA-N
XLogP2.67
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-(4-methylphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6125299
(5Z)-5-[(2-bromophenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2060710
(5Z)-2-(4-fluorophenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1423190
(5Z)-5-[(2-nitrophenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527442
(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2143811
(5Z)-2-(4-propoxyphenyl)-5-[(2-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6074997
(5E)-2-(4-ethoxyphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2144155
2-[(2-nitrophenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3490497
5-[(2-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3656487
(5E)-2-(4-ethoxyphenyl)-5-[(3-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2139185
5-[(2-butoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4277477
(5Z)-2-(4-ethoxyphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6125138

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3487628) is 2-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCOc1ccc(-c2nc3sc(=Cc4ccccc4[N+](=O)[O-])c(=O)n3n2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is XLCUHXFUWXXVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O4S/c1-2-27-14-9-7-12(8-10-14)17-20-19-22(21-17)18(24)16(28-19)11-13-5-3-4-6-15(13)23(25)26/h3-11H,2H2,1H3.
What are the key properties of 2-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 394.41 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3487628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).