2-(1,3-benzothiazol-2-yliminomethyl)-6-nitrophenol

C14H9N3O3S — CID 135953850

IUPAC2-(1,3-benzothiazol-2-yliminomethyl)-6-nitrophenol
SMILESO=[N+]([O-])c1cccc(C=Nc2nc3ccccc3s2)c1O
InChIInChI=1S/C14H9N3O3S/c18-13-9(4-3-6-11(13)17(19)20)8-15-14-16-10-5-1-2-7-12(10)21-14/h1-8,18H
InChIKeyHICMMDMNMIIMAR-UHFFFAOYSA-N
MW299.31 g/mol
LogP3.66
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yliminomethyl)-6-nitrophenol

2-(1,3-benzothiazol-2-yliminomethyl)-6-nitrophenol (PubChem CID 135953850) has the molecular formula C14H9N3O3S and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yliminomethyl)-6-nitrophenol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yliminomethyl)-6-nitrophenol
PubChem CID135953850
Molecular FormulaC14H9N3O3S
Molecular Weight299.31 g/mol
Exact Mass299.04
IUPAC Name2-(1,3-benzothiazol-2-yliminomethyl)-6-nitrophenol
SMILESO=[N+]([O-])c1cccc(C=Nc2nc3ccccc3s2)c1O
InChIInChI=1S/C14H9N3O3S/c18-13-9(4-3-6-11(13)17(19)20)8-15-14-16-10-5-1-2-7-12(10)21-14/h1-8,18H
InChIKeyHICMMDMNMIIMAR-UHFFFAOYSA-N
XLogP3.66
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol
CID 584602
(E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine
CID 71522068
N-(1,3-benzothiazol-2-yl)-1-(4-bromo-3-nitrophenyl)methanimine
CID 2832836
2-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methyl-6-nitrophenol
CID 135615670
(Z)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-nitrophenyl)methanimine
CID 5403911
2-(methyliminomethyl)-6-nitrophenol
CID 4779353
2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 5159990
2-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
CID 5090745
2-nitro-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
CID 135615334
5-[(E)-(2-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine
CID 117059661
2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-6-nitrophenol
CID 135822244
2-bromo-6-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-nitrophenol
CID 1369006

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yliminomethyl)-6-nitrophenol?
The IUPAC name of 2-(1,3-benzothiazol-2-yliminomethyl)-6-nitrophenol (CID 135953850) is 2-(1,3-benzothiazol-2-yliminomethyl)-6-nitrophenol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yliminomethyl)-6-nitrophenol?
The canonical SMILES for 2-(1,3-benzothiazol-2-yliminomethyl)-6-nitrophenol is O=[N+]([O-])c1cccc(C=Nc2nc3ccccc3s2)c1O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yliminomethyl)-6-nitrophenol?
The InChIKey is HICMMDMNMIIMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O3S/c18-13-9(4-3-6-11(13)17(19)20)8-15-14-16-10-5-1-2-7-12(10)21-14/h1-8,18H.
What are the key properties of 2-(1,3-benzothiazol-2-yliminomethyl)-6-nitrophenol?
2-(1,3-benzothiazol-2-yliminomethyl)-6-nitrophenol has a molecular weight of 299.31 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yliminomethyl)-6-nitrophenol is sourced from PubChem (CID 135953850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).