2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenol

C14H9BrN4O3S — CID 3819293

IUPAC2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c(C=NNc2nc3ccccc3s2)c1
InChIInChI=1S/C14H9BrN4O3S/c15-10-6-9(19(21)22)5-8(13(10)20)7-16-18-14-17-11-3-1-2-4-12(11)23-14/h1-7,20H,(H,17,18)
InChIKeyOLUGZYSLQLOETM-UHFFFAOYSA-N
MW393.22 g/mol
LogP4.12
Rot. Bonds4

About 2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenol

2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenol (PubChem CID 3819293) has the molecular formula C14H9BrN4O3S and a molecular weight of 393.22 g/mol. Its IUPAC name is 2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenol.

Molecular Properties

Compound Name2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenol
PubChem CID3819293
Molecular FormulaC14H9BrN4O3S
Molecular Weight393.22 g/mol
Exact Mass391.96
IUPAC Name2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c(C=NNc2nc3ccccc3s2)c1
InChIInChI=1S/C14H9BrN4O3S/c15-10-6-9(19(21)22)5-8(13(10)20)7-16-18-14-17-11-3-1-2-4-12(11)23-14/h1-7,20H,(H,17,18)
InChIKeyOLUGZYSLQLOETM-UHFFFAOYSA-N
XLogP4.12
TPSA100.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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 2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenol?
The IUPAC name of 2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenol (CID 3819293) is 2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenol.
What is the SMILES notation for 2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenol?
The canonical SMILES for 2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenol is O=[N+]([O-])c1cc(Br)c(O)c(C=NNc2nc3ccccc3s2)c1.
What is the InChIKey of 2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenol?
The InChIKey is OLUGZYSLQLOETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4O3S/c15-10-6-9(19(21)22)5-8(13(10)20)7-16-18-14-17-11-3-1-2-4-12(11)23-14/h1-7,20H,(H,17,18).
What are the key properties of 2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenol?
2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenol has a molecular weight of 393.22 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenol is sourced from PubChem (CID 3819293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).