2-bromo-4-chloro-6-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol

C21H14BrClN2OS — CID 3877660

IUPAC2-bromo-4-chloro-6-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol
SMILESCc1ccc2sc(-c3ccc(/N=C/c4cc(Cl)cc(Br)c4O)cc3)nc2c1
InChIInChI=1S/C21H14BrClN2OS/c1-12-2-7-19-18(8-12)25-21(27-19)13-3-5-16(6-4-13)24-11-14-9-15(23)10-17(22)20(14)26/h2-11,26H,1H3/b24-11+
InChIKeyHXIADXKSJAXUCY-BHGWPJFGSA-N
MW457.78 g/mol
LogP7.14
Rot. Bonds3

About 2-bromo-4-chloro-6-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol

2-bromo-4-chloro-6-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol (PubChem CID 3877660) has the molecular formula C21H14BrClN2OS and a molecular weight of 457.78 g/mol. Its IUPAC name is 2-bromo-4-chloro-6-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-bromo-4-chloro-6-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol
PubChem CID3877660
Molecular FormulaC21H14BrClN2OS
Molecular Weight457.78 g/mol
Exact Mass455.97
IUPAC Name2-bromo-4-chloro-6-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol
SMILESCc1ccc2sc(-c3ccc(/N=C/c4cc(Cl)cc(Br)c4O)cc3)nc2c1
InChIInChI=1S/C21H14BrClN2OS/c1-12-2-7-19-18(8-12)25-21(27-19)13-3-5-16(6-4-13)24-11-14-9-15(23)10-17(22)20(14)26/h2-11,26H,1H3/b24-11+
InChIKeyHXIADXKSJAXUCY-BHGWPJFGSA-N
XLogP7.14
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.78
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methanimine
CID 5085186
2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-chlorophenol
CID 3472912
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl]methanimine
CID 2197901
1-(4-chloro-3-nitrophenyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methanimine
CID 3622175
2-bromo-4-chloro-6-[[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 4993128
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(3-methylphenyl)methanimine
CID 2202917
2-bromo-5-(5-methyl-1,3-benzothiazol-2-yl)aniline
CID 107813631
4-(5-chloro-1,3-benzothiazol-2-yl)phenol
CID 135600436
3-(5-methyl-1,3-benzothiazol-2-yl)phenol
CID 43306267
2-bromo-4-chloro-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 3933780
2-bromo-4-chloro-6-methanehydrazonoylphenol
CID 136503874
2-(4-methylphenyl)-1,3-benzothiazol-5-amine
CID 67331050

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-6-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol?
The IUPAC name of 2-bromo-4-chloro-6-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol (CID 3877660) is 2-bromo-4-chloro-6-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol.
What is the SMILES notation for 2-bromo-4-chloro-6-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol?
The canonical SMILES for 2-bromo-4-chloro-6-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol is Cc1ccc2sc(-c3ccc(/N=C/c4cc(Cl)cc(Br)c4O)cc3)nc2c1.
What is the InChIKey of 2-bromo-4-chloro-6-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol?
The InChIKey is HXIADXKSJAXUCY-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H14BrClN2OS/c1-12-2-7-19-18(8-12)25-21(27-19)13-3-5-16(6-4-13)24-11-14-9-15(23)10-17(22)20(14)26/h2-11,26H,1H3/b24-11+.
What are the key properties of 2-bromo-4-chloro-6-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol?
2-bromo-4-chloro-6-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol has a molecular weight of 457.78 g/mol, XLogP of 7.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-6-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 3877660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).