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

C15H10BrN3O3S — CID 135615670

IUPAC2-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methyl-6-nitrophenol
SMILESCc1cc(/C=N/c2nc3ccc(Br)cc3s2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10BrN3O3S/c1-8-4-9(14(20)12(5-8)19(21)22)7-17-15-18-11-3-2-10(16)6-13(11)23-15/h2-7,20H,1H3/b17-7+
InChIKeyPTWTTYMHUBJRHX-REZTVBANSA-N
MW392.23 g/mol
LogP4.73
Rot. Bonds3

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

2-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methyl-6-nitrophenol (PubChem CID 135615670) has the molecular formula C15H10BrN3O3S and a molecular weight of 392.23 g/mol. Its IUPAC name is 2-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methyl-6-nitrophenol.

Molecular Properties

Compound Name2-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methyl-6-nitrophenol
PubChem CID135615670
Molecular FormulaC15H10BrN3O3S
Molecular Weight392.23 g/mol
Exact Mass390.96
IUPAC Name2-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methyl-6-nitrophenol
SMILESCc1cc(/C=N/c2nc3ccc(Br)cc3s2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10BrN3O3S/c1-8-4-9(14(20)12(5-8)19(21)22)7-17-15-18-11-3-2-10(16)6-13(11)23-15/h2-7,20H,1H3/b17-7+
InChIKeyPTWTTYMHUBJRHX-REZTVBANSA-N
XLogP4.73
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 54.73
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-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
CID 5090745
2-bromo-6-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-nitrophenol
CID 1369006
2-[(4-bromophenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 683751
2-[(5-bromo-2-pyridinyl)iminomethyl]-4-methyl-6-nitrophenol
CID 1421237
2-(1,3-benzothiazol-2-yliminomethyl)-6-nitrophenol
CID 135953850
2-[[4-[[4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]-4-methyl-6-nitrophenol
CID 4248797
(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)-4-nitrophenol
CID 584602
4-methyl-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
CID 135421623
methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
CID 4230242
2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 3590766
N-(1,3-benzothiazol-2-yl)-1-(4-bromo-3-nitrophenyl)methanimine
CID 2832836

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methyl-6-nitrophenol?
The IUPAC name of 2-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methyl-6-nitrophenol (CID 135615670) is 2-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methyl-6-nitrophenol.
What is the SMILES notation for 2-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methyl-6-nitrophenol?
The canonical SMILES for 2-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methyl-6-nitrophenol is Cc1cc(/C=N/c2nc3ccc(Br)cc3s2)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methyl-6-nitrophenol?
The InChIKey is PTWTTYMHUBJRHX-REZTVBANSA-N. The full InChI is InChI=1S/C15H10BrN3O3S/c1-8-4-9(14(20)12(5-8)19(21)22)7-17-15-18-11-3-2-10(16)6-13(11)23-15/h2-7,20H,1H3/b17-7+.
What are the key properties of 2-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methyl-6-nitrophenol?
2-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methyl-6-nitrophenol has a molecular weight of 392.23 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methyl-6-nitrophenol is sourced from PubChem (CID 135615670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).