2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol

C14H9N3O3S — CID 584602

IUPAC2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(C=Nc2nc3ccccc3s2)c1
InChIInChI=1S/C14H9N3O3S/c18-12-6-5-10(17(19)20)7-9(12)8-15-14-16-11-3-1-2-4-13(11)21-14/h1-8,18H
InChIKeyWSKUZAQVRSHTBT-UHFFFAOYSA-N
MW299.31 g/mol
LogP3.66
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol

2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol (PubChem CID 584602) has the molecular formula C14H9N3O3S and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol
PubChem CID584602
Molecular FormulaC14H9N3O3S
Molecular Weight299.31 g/mol
Exact Mass299.04
IUPAC Name2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(C=Nc2nc3ccccc3s2)c1
InChIInChI=1S/C14H9N3O3S/c18-12-6-5-10(17(19)20)7-9(12)8-15-14-16-11-3-1-2-4-13(11)21-14/h1-8,18H
InChIKeyWSKUZAQVRSHTBT-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

(E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine
CID 71522068
2-(1,3-benzothiazol-2-yliminomethyl)-6-nitrophenol
CID 135953850
4-nitro-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol
CID 135505166
2-bromo-6-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-nitrophenol
CID 1369006
4-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol
CID 5137408
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 135602491
2-[(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol
CID 135677967
N-(1,3-benzothiazol-2-yl)-1-(4-bromo-3-nitrophenyl)methanimine
CID 2832836
2-[[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitrophenol
CID 135594314
4-nitro-2-(2H-tetrazol-5-yliminomethyl)phenol
CID 135776103
2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 135723292
4-nitro-2-[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenol
CID 135642191

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol?
The IUPAC name of 2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol (CID 584602) is 2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol?
The canonical SMILES for 2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(C=Nc2nc3ccccc3s2)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol?
The InChIKey is WSKUZAQVRSHTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O3S/c18-12-6-5-10(17(19)20)7-9(12)8-15-14-16-11-3-1-2-4-13(11)21-14/h1-8,18H.
What are the key properties of 2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol?
2-(1,3-benzothiazol-2-yliminomethyl)-4-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)-4-nitrophenol is sourced from PubChem (CID 584602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).