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

C19H11FN4O3S — CID 6512019

IUPAC(5Z)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1/c(=C/c2cccc([N+](=O)[O-])c2)sc2nc(/C=C/c3ccc(F)cc3)nn12
InChIInChI=1S/C19H11FN4O3S/c20-14-7-4-12(5-8-14)6-9-17-21-19-23(22-17)18(25)16(28-19)11-13-2-1-3-15(10-13)24(26)27/h1-11H/b9-6+,16-11-
InChIKeyJYSUFUBSLMONOK-SAEKGINCSA-N
MW394.39 g/mol
LogP2.92
Rot. Bonds4

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

(5Z)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 6512019) has the molecular formula C19H11FN4O3S and a molecular weight of 394.39 g/mol. Its IUPAC name is (5Z)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID6512019
Molecular FormulaC19H11FN4O3S
Molecular Weight394.39 g/mol
Exact Mass394.05
IUPAC Name(5Z)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1/c(=C/c2cccc([N+](=O)[O-])c2)sc2nc(/C=C/c3ccc(F)cc3)nn12
InChIInChI=1S/C19H11FN4O3S/c20-14-7-4-12(5-8-14)6-9-17-21-19-23(22-17)18(25)16(28-19)11-13-2-1-3-15(10-13)24(26)27/h1-11H/b9-6+,16-11-
InChIKeyJYSUFUBSLMONOK-SAEKGINCSA-N
XLogP2.92
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(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)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18816548
(5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18816586
2-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1423089
(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
(5Z)-2-(furan-2-yl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2143467
(5Z)-2-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527445
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
(5E)-5-benzylidene-2-(3-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 10521811
(5Z)-5-[(2-chlorophenyl)methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 34312433
[3-[(Z)-[6-oxo-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 34312443

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (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) is (5Z)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is O=c1/c(=C/c2cccc([N+](=O)[O-])c2)sc2nc(/C=C/c3ccc(F)cc3)nn12.
What is the InChIKey of (5Z)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is JYSUFUBSLMONOK-SAEKGINCSA-N. The full InChI is InChI=1S/C19H11FN4O3S/c20-14-7-4-12(5-8-14)6-9-17-21-19-23(22-17)18(25)16(28-19)11-13-2-1-3-15(10-13)24(26)27/h1-11H/b9-6+,16-11-.
What are the key properties of (5Z)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 394.39 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 6512019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).