2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-ol

C17H10N4O3S — CID 1378007

IUPAC2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-ol
SMILESO=[N+]([O-])c1cc(/C=N/c2cccc3nsnc23)c(O)c2ccccc12
InChIInChI=1S/C17H10N4O3S/c22-17-10(8-15(21(23)24)11-4-1-2-5-12(11)17)9-18-13-6-3-7-14-16(13)20-25-19-14/h1-9,22H/b18-9+
InChIKeyOZDQARIFOVDXFL-GIJQJNRQSA-N
MW350.36 g/mol
LogP4.21
Rot. Bonds3

About 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-ol

2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-ol (PubChem CID 1378007) has the molecular formula C17H10N4O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-ol.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-ol
PubChem CID1378007
Molecular FormulaC17H10N4O3S
Molecular Weight350.36 g/mol
Exact Mass350.05
IUPAC Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-ol
SMILESO=[N+]([O-])c1cc(/C=N/c2cccc3nsnc23)c(O)c2ccccc12
InChIInChI=1S/C17H10N4O3S/c22-17-10(8-15(21(23)24)11-4-1-2-5-12(11)17)9-18-13-6-3-7-14-16(13)20-25-19-14/h1-9,22H/b18-9+
InChIKeyOZDQARIFOVDXFL-GIJQJNRQSA-N
XLogP4.21
TPSA101.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-1-naphthol
CID 794011
1-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-2-naphthol
CID 779454
1-{(E)-[(5-methyl-2,1,3-benzothiadiazol-4-yl)imino]methyl}naphthalen-2-ol
CID 4523561
(2E)-2-[[2-[6-hydroxy-5-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-yl]-5-nitrophenyl]methylidene]-7-methyl-6,7-dihydro-1-benzothiophen-3-one
CID 142989887
1-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-6-nitro-2-naphthol
CID 1049951
4-nitro-2-{[(2-phenyl-2H-1,2,3-benzotriazol-5-yl)imino]methyl}phenol
CID 1204423
2-(2,1,3-Benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-olate
CID 2189841
2-((1E)-2-benzo[2,3-c]1,2,5-thiadiazol-4-yl-2-azavinyl)-4-nitrophenol
CID 4101342
2-[(5-Methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]-4-nitrophenol
CID 135812212
6-(2,1,3-Benzoxadiazol-4-yl)naphthalen-2-ol
CID 166336520

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-ol?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-ol (CID 1378007) is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-ol.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-ol?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-ol is O=[N+]([O-])c1cc(/C=N/c2cccc3nsnc23)c(O)c2ccccc12.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-ol?
The InChIKey is OZDQARIFOVDXFL-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H10N4O3S/c22-17-10(8-15(21(23)24)11-4-1-2-5-12(11)17)9-18-13-6-3-7-14-16(13)20-25-19-14/h1-9,22H/b18-9+.
What are the key properties of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-ol?
2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-ol has a molecular weight of 350.36 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-ol is sourced from PubChem (CID 1378007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).