2-bromo-6-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-nitrophenol

C14H7Br2N3O3S — CID 1369006

IUPAC2-bromo-6-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c(C=Nc2nc3ccc(Br)cc3s2)c1
InChIInChI=1S/C14H7Br2N3O3S/c15-8-1-2-11-12(4-8)23-14(18-11)17-6-7-3-9(19(21)22)5-10(16)13(7)20/h1-6,20H
InChIKeySPEVUZVMBRQIQE-UHFFFAOYSA-N
MW457.10 g/mol
LogP5.19
Rot. Bonds3

About 2-bromo-6-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-nitrophenol

2-bromo-6-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-nitrophenol (PubChem CID 1369006) has the molecular formula C14H7Br2N3O3S and a molecular weight of 457.10 g/mol. Its IUPAC name is 2-bromo-6-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-bromo-6-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-nitrophenol
PubChem CID1369006
Molecular FormulaC14H7Br2N3O3S
Molecular Weight457.10 g/mol
Exact Mass454.86
IUPAC Name2-bromo-6-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c(C=Nc2nc3ccc(Br)cc3s2)c1
InChIInChI=1S/C14H7Br2N3O3S/c15-8-1-2-11-12(4-8)23-14(18-11)17-6-7-3-9(19(21)22)5-10(16)13(7)20/h1-6,20H
InChIKeySPEVUZVMBRQIQE-UHFFFAOYSA-N
XLogP5.19
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.10
LogP ≤ 55.19
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-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methyl-6-nitrophenol
CID 135615670
2-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
CID 5090745
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
2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 137076581
2-bromo-6-[(4-bromo-3-methylphenyl)iminomethyl]-4-nitrophenol
CID 137138148
2-bromo-6-[(2,6-dimethylquinolin-5-yl)iminomethyl]-4-nitrophenol
CID 135582198
2-(1,3-benzothiazol-2-yliminomethyl)-6-nitrophenol
CID 135953850
5-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 135657600
2-[(2-bromo-4-nitrophenyl)iminomethyl]-4-nitrophenol
CID 2838677
2,4-dibromo-6-[(3-nitrophenyl)iminomethyl]phenol
CID 1286595
4-bromo-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4291162

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-nitrophenol?
The IUPAC name of 2-bromo-6-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-nitrophenol (CID 1369006) is 2-bromo-6-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-bromo-6-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-bromo-6-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-nitrophenol is O=[N+]([O-])c1cc(Br)c(O)c(C=Nc2nc3ccc(Br)cc3s2)c1.
What is the InChIKey of 2-bromo-6-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-nitrophenol?
The InChIKey is SPEVUZVMBRQIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Br2N3O3S/c15-8-1-2-11-12(4-8)23-14(18-11)17-6-7-3-9(19(21)22)5-10(16)13(7)20/h1-6,20H.
What are the key properties of 2-bromo-6-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-nitrophenol?
2-bromo-6-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-nitrophenol has a molecular weight of 457.10 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-nitrophenol is sourced from PubChem (CID 1369006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).