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

C13H10N4O3S — CID 19256212

IUPAC(5Z)-2-ethyl-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCc1nc2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2n1
InChIInChI=1S/C13H10N4O3S/c1-2-11-14-13-16(15-11)12(18)10(21-13)7-8-3-5-9(6-4-8)17(19)20/h3-7H,2H2,1H3/b10-7-
InChIKeySAZZYKUJEJOMHQ-YFHOEESVSA-N
MW302.31 g/mol
LogP1.17
Rot. Bonds3

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

(5Z)-2-ethyl-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 19256212) has the molecular formula C13H10N4O3S and a molecular weight of 302.31 g/mol. Its IUPAC name is (5Z)-2-ethyl-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-2-ethyl-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID19256212
Molecular FormulaC13H10N4O3S
Molecular Weight302.31 g/mol
Exact Mass302.05
IUPAC Name(5Z)-2-ethyl-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCc1nc2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2n1
InChIInChI=1S/C13H10N4O3S/c1-2-11-14-13-16(15-11)12(18)10(21-13)7-8-3-5-9(6-4-8)17(19)20/h3-7H,2H2,1H3/b10-7-
InChIKeySAZZYKUJEJOMHQ-YFHOEESVSA-N
XLogP1.17
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.17
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

(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
(5Z)-5-[(4-nitrophenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6125364
(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
(5Z)-5-[(4-fluorophenyl)methylidene]-2-propyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19256244
(5Z)-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6125358
(5Z)-2-benzyl-5-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852896
(5E)-5-benzylidene-2-(3-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 10521811
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(phenoxymethyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4709818
2-[(2-methylphenoxy)methyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4710132
(5Z)-2-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 177166055
(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-[2-[2-(trifluoromethyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 177165920
(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

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-ethyl-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-2-ethyl-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 19256212) is (5Z)-2-ethyl-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-2-ethyl-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-2-ethyl-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCc1nc2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2n1.
What is the InChIKey of (5Z)-2-ethyl-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is SAZZYKUJEJOMHQ-YFHOEESVSA-N. The full InChI is InChI=1S/C13H10N4O3S/c1-2-11-14-13-16(15-11)12(18)10(21-13)7-8-3-5-9(6-4-8)17(19)20/h3-7H,2H2,1H3/b10-7-.
What are the key properties of (5Z)-2-ethyl-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-2-ethyl-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 302.31 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-ethyl-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 19256212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).