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

C17H10N4O3S — CID 10521811

IUPAC(5E)-5-benzylidene-2-(3-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1/c(=C\c2ccccc2)sc2nc(-c3cccc([N+](=O)[O-])c3)nn12
InChIInChI=1S/C17H10N4O3S/c22-16-14(9-11-5-2-1-3-6-11)25-17-18-15(19-20(16)17)12-7-4-8-13(10-12)21(23)24/h1-10H/b14-9+
InChIKeyYJTVHDHUXBWTCM-NTEUORMPSA-N
MW350.36 g/mol
LogP2.27
Rot. Bonds3

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

(5E)-5-benzylidene-2-(3-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 10521811) has the molecular formula C17H10N4O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is (5E)-5-benzylidene-2-(3-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5E)-5-benzylidene-2-(3-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID10521811
Molecular FormulaC17H10N4O3S
Molecular Weight350.36 g/mol
Exact Mass350.05
IUPAC Name(5E)-5-benzylidene-2-(3-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1/c(=C\c2ccccc2)sc2nc(-c3cccc([N+](=O)[O-])c3)nn12
InChIInChI=1S/C17H10N4O3S/c22-16-14(9-11-5-2-1-3-6-11)25-17-18-15(19-20(16)17)12-7-4-8-13(10-12)21(23)24/h1-10H/b14-9+
InChIKeyYJTVHDHUXBWTCM-NTEUORMPSA-N
XLogP2.27
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 52.27
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)-5-benzylidene-2-[3-[(5E)-5-benzylidene-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 10007247
(5Z)-5-[(2-fluorophenyl)methylidene]-2-(3-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1319655
(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
(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
(5Z)-2-(furan-2-yl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2143467
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-[(4-nitrophenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6125364
2-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1423089
(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)-5-benzylidene-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 699996

Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-2-(3-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5E)-5-benzylidene-2-(3-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 10521811) is (5E)-5-benzylidene-2-(3-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5E)-5-benzylidene-2-(3-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5E)-5-benzylidene-2-(3-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is O=c1/c(=C\c2ccccc2)sc2nc(-c3cccc([N+](=O)[O-])c3)nn12.
What is the InChIKey of (5E)-5-benzylidene-2-(3-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is YJTVHDHUXBWTCM-NTEUORMPSA-N. The full InChI is InChI=1S/C17H10N4O3S/c22-16-14(9-11-5-2-1-3-6-11)25-17-18-15(19-20(16)17)12-7-4-8-13(10-12)21(23)24/h1-10H/b14-9+.
What are the key properties of (5E)-5-benzylidene-2-(3-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5E)-5-benzylidene-2-(3-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 350.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-2-(3-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 10521811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).