(5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C21H12N4O4S — CID 6124554

IUPAC(5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1/c(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2nc(-c3ccccc3)nn12
InChIInChI=1S/C21H12N4O4S/c26-20-18(30-21-22-19(23-24(20)21)13-5-2-1-3-6-13)12-16-9-10-17(29-16)14-7-4-8-15(11-14)25(27)28/h1-12H/b18-12-
InChIKeyDXFYDIBITRIWBX-PDGQHHTCSA-N
MW416.42 g/mol
LogP3.53
Rot. Bonds4

About (5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 6124554) has the molecular formula C21H12N4O4S and a molecular weight of 416.42 g/mol. Its IUPAC name is (5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID6124554
Molecular FormulaC21H12N4O4S
Molecular Weight416.42 g/mol
Exact Mass416.06
IUPAC Name(5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1/c(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2nc(-c3ccccc3)nn12
InChIInChI=1S/C21H12N4O4S/c26-20-18(30-21-22-19(23-24(20)21)13-5-2-1-3-6-13)12-16-9-10-17(29-16)14-7-4-8-15(11-14)25(27)28/h1-12H/b18-12-
InChIKeyDXFYDIBITRIWBX-PDGQHHTCSA-N
XLogP3.53
TPSA103.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.53
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-bromophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527358
(5Z)-2-(4-tert-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6124556
2-(4-methoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3502120
2-(3-chlorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3319606
(5Z)-2-(3-chlorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1423923
(5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527056
(5Z)-2-phenyl-5-[(5-phenylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 7454576
(5E)-5-benzylidene-2-(3-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 10521811
4-[5-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 6196521
(5Z)-2-(4-bromophenyl)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527387
(5Z)-5-[(2-fluorophenyl)methylidene]-2-(3-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1319655
(5Z)-2-(4-bromophenyl)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527397

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 6124554) is (5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is O=c1/c(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2nc(-c3ccccc3)nn12.
What is the InChIKey of (5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is DXFYDIBITRIWBX-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H12N4O4S/c26-20-18(30-21-22-19(23-24(20)21)13-5-2-1-3-6-13)12-16-9-10-17(29-16)14-7-4-8-15(11-14)25(27)28/h1-12H/b18-12-.
What are the key properties of (5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 416.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 6124554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).