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

C20H14N4O4S — CID 18816548

IUPAC(5E)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccc(/C=C/c2nc3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n3n2)cc1
InChIInChI=1S/C20H14N4O4S/c1-28-16-9-4-13(5-10-16)6-11-18-21-20-23(22-18)19(25)17(29-20)12-14-2-7-15(8-3-14)24(26)27/h2-12H,1H3/b11-6+,17-12+
InChIKeyAZGBKKPMAMRJMG-VFLBTRNGSA-N
MW406.42 g/mol
LogP2.79
Rot. Bonds5

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

(5E)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18816548) has the molecular formula C20H14N4O4S and a molecular weight of 406.42 g/mol. Its IUPAC name is (5E)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5E)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID18816548
Molecular FormulaC20H14N4O4S
Molecular Weight406.42 g/mol
Exact Mass406.07
IUPAC Name(5E)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccc(/C=C/c2nc3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n3n2)cc1
InChIInChI=1S/C20H14N4O4S/c1-28-16-9-4-13(5-10-16)6-11-18-21-20-23(22-18)19(25)17(29-20)12-14-2-7-15(8-3-14)24(26)27/h2-12H,1H3/b11-6+,17-12+
InChIKeyAZGBKKPMAMRJMG-VFLBTRNGSA-N
XLogP2.79
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.79
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

5-(furan-2-ylmethylidene)-2-[2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3362881
(5Z)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6512019
(5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(4-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18816598
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18816560
(5Z)-2-ethyl-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19256212
(5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 34314040
acetic acid;pentakis((5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one)
CID 163330567
2-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1326850
(5E)-5-[(4-butoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18816591
(5Z)-5-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821489
(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18818451
(5Z)-5-[(4-nitrophenyl)methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 177165951

Frequently Asked Questions

What is the IUPAC name of (5E)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5E)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18816548) is (5E)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5E)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5E)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1ccc(/C=C/c2nc3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n3n2)cc1.
What is the InChIKey of (5E)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is AZGBKKPMAMRJMG-VFLBTRNGSA-N. The full InChI is InChI=1S/C20H14N4O4S/c1-28-16-9-4-13(5-10-16)6-11-18-21-20-23(22-18)19(25)17(29-20)12-14-2-7-15(8-3-14)24(26)27/h2-12H,1H3/b11-6+,17-12+.
What are the key properties of (5E)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5E)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 406.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18816548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).