4-[[(6-nitro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]phenol

C14H10N4O3S — CID 3826023

IUPAC4-[[(6-nitro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]phenol
SMILESO=[N+]([O-])c1ccc2nc(NN=Cc3ccc(O)cc3)sc2c1
InChIInChI=1S/C14H10N4O3S/c19-11-4-1-9(2-5-11)8-15-17-14-16-12-6-3-10(18(20)21)7-13(12)22-14/h1-8,19H,(H,16,17)
InChIKeyDWWMZADRQWXKFN-UHFFFAOYSA-N
MW314.33 g/mol
LogP3.36
Rot. Bonds4

About 4-[[(6-nitro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]phenol

4-[[(6-nitro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]phenol (PubChem CID 3826023) has the molecular formula C14H10N4O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 4-[[(6-nitro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-[[(6-nitro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]phenol
PubChem CID3826023
Molecular FormulaC14H10N4O3S
Molecular Weight314.33 g/mol
Exact Mass314.05
IUPAC Name4-[[(6-nitro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]phenol
SMILESO=[N+]([O-])c1ccc2nc(NN=Cc3ccc(O)cc3)sc2c1
InChIInChI=1S/C14H10N4O3S/c19-11-4-1-9(2-5-11)8-15-17-14-16-12-6-3-10(18(20)21)7-13(12)22-14/h1-8,19H,(H,16,17)
InChIKeyDWWMZADRQWXKFN-UHFFFAOYSA-N
XLogP3.36
TPSA100.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 4-[[(6-nitro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]phenol?
The IUPAC name of 4-[[(6-nitro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]phenol (CID 3826023) is 4-[[(6-nitro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-[[(6-nitro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-[[(6-nitro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]phenol is O=[N+]([O-])c1ccc2nc(NN=Cc3ccc(O)cc3)sc2c1.
What is the InChIKey of 4-[[(6-nitro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]phenol?
The InChIKey is DWWMZADRQWXKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3S/c19-11-4-1-9(2-5-11)8-15-17-14-16-12-6-3-10(18(20)21)7-13(12)22-14/h1-8,19H,(H,16,17).
What are the key properties of 4-[[(6-nitro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]phenol?
4-[[(6-nitro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]phenol has a molecular weight of 314.33 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-nitro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 3826023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).