(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetic acid

C11H9N5O6S — CID 13069144

IUPAC(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetic acid
SMILESCOc1ccc([N+](=O)[O-])cc1O/N=C(\C(=O)O)c1nsc(N)n1
InChIInChI=1S/C11H9N5O6S/c1-21-6-3-2-5(16(19)20)4-7(6)22-14-8(10(17)18)9-13-11(12)23-15-9/h2-4H,1H3,(H,17,18)(H2,12,13,15)/b14-8-
InChIKeyLJPLLRRQIPACKW-ZSOIEALJSA-N
MW339.29 g/mol
LogP0.90
Rot. Bonds6

About (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetic acid

(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetic acid (PubChem CID 13069144) has the molecular formula C11H9N5O6S and a molecular weight of 339.29 g/mol. Its IUPAC name is (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetic acid.

Molecular Properties

Compound Name(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetic acid
PubChem CID13069144
Molecular FormulaC11H9N5O6S
Molecular Weight339.29 g/mol
Exact Mass339.03
IUPAC Name(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetic acid
SMILESCOc1ccc([N+](=O)[O-])cc1O/N=C(\C(=O)O)c1nsc(N)n1
InChIInChI=1S/C11H9N5O6S/c1-21-6-3-2-5(16(19)20)4-7(6)22-14-8(10(17)18)9-13-11(12)23-15-9/h2-4H,1H3,(H,17,18)(H2,12,13,15)/b14-8-
InChIKeyLJPLLRRQIPACKW-ZSOIEALJSA-N
XLogP0.90
TPSA163.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173412350
5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 104784413
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860
aniline;2-methoxy-4-nitroaniline
CID 154966148
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethyliminoacetic acid
CID 91057272
(2-methoxy-5-nitrophenyl) 3,5-difluorobenzoate
CID 8908156
4-methoxy-2-methyl-6-nitroquinoline
CID 46708178
(2-methoxy-5-nitrophenyl) 2,2-diphenylacetate
CID 8908474
2-(4,6-dimethylpyrimidin-2-yl)-1-(2-methoxy-4-nitrophenyl)guanidine
CID 2883569
3-amino-5-(2-methoxy-4-nitrophenyl)thiophene-2-carboxylic acid
CID 104783573
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
3,5-bis(2-methoxy-4-nitrophenoxy)aniline
CID 87090189

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetic acid?
The IUPAC name of (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetic acid (CID 13069144) is (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetic acid.
What is the SMILES notation for (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetic acid?
The canonical SMILES for (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetic acid is COc1ccc([N+](=O)[O-])cc1O/N=C(\C(=O)O)c1nsc(N)n1.
What is the InChIKey of (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetic acid?
The InChIKey is LJPLLRRQIPACKW-ZSOIEALJSA-N. The full InChI is InChI=1S/C11H9N5O6S/c1-21-6-3-2-5(16(19)20)4-7(6)22-14-8(10(17)18)9-13-11(12)23-15-9/h2-4H,1H3,(H,17,18)(H2,12,13,15)/b14-8-.
What are the key properties of (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetic acid?
(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetic acid has a molecular weight of 339.29 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetic acid is sourced from PubChem (CID 13069144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).