2-bromo-4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenol

C17H15BrN2OS — CID 150250328

IUPAC2-bromo-4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenol
SMILESCN(C)c1ccc2nc(/C=C/c3ccc(O)c(Br)c3)sc2c1
InChIInChI=1S/C17H15BrN2OS/c1-20(2)12-5-6-14-16(10-12)22-17(19-14)8-4-11-3-7-15(21)13(18)9-11/h3-10,21H,1-2H3/b8-4+
InChIKeyFZKCCJBHTDPEIQ-XBXARRHUSA-N
MW375.29 g/mol
LogP5.00
Rot. Bonds3

About 2-bromo-4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenol

2-bromo-4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenol (PubChem CID 150250328) has the molecular formula C17H15BrN2OS and a molecular weight of 375.29 g/mol. Its IUPAC name is 2-bromo-4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenol
PubChem CID150250328
Molecular FormulaC17H15BrN2OS
Molecular Weight375.29 g/mol
Exact Mass374.01
IUPAC Name2-bromo-4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenol
SMILESCN(C)c1ccc2nc(/C=C/c3ccc(O)c(Br)c3)sc2c1
InChIInChI=1S/C17H15BrN2OS/c1-20(2)12-5-6-14-16(10-12)22-17(19-14)8-4-11-3-7-15(21)13(18)9-11/h3-10,21H,1-2H3/b8-4+
InChIKeyFZKCCJBHTDPEIQ-XBXARRHUSA-N
XLogP5.00
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.29
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane
CID 90760249
N,N-dimethyl-4-[2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]aniline
CID 54266066
2-methoxy-4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135556589
4-[(Z)-2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)ethenyl]-N,N-dimethylaniline
CID 92933845
2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol
CID 172603568
N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline
CID 25212461
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N,2-trimethylaniline
CID 53315247
6-N,6-N-dimethyl-1,3-benzothiazole-2,6-diamine
CID 17244961
2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol;[2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenyl] N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride
CID 157308510
2-[4-[6-(dimethylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-ol
CID 123794093
2-bromo-4-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-6-methoxyphenol
CID 135752315
4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol
CID 135556592

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenol?
The IUPAC name of 2-bromo-4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenol (CID 150250328) is 2-bromo-4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenol.
What is the SMILES notation for 2-bromo-4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenol?
The canonical SMILES for 2-bromo-4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenol is CN(C)c1ccc2nc(/C=C/c3ccc(O)c(Br)c3)sc2c1.
What is the InChIKey of 2-bromo-4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenol?
The InChIKey is FZKCCJBHTDPEIQ-XBXARRHUSA-N. The full InChI is InChI=1S/C17H15BrN2OS/c1-20(2)12-5-6-14-16(10-12)22-17(19-14)8-4-11-3-7-15(21)13(18)9-11/h3-10,21H,1-2H3/b8-4+.
What are the key properties of 2-bromo-4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenol?
2-bromo-4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenol has a molecular weight of 375.29 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenol is sourced from PubChem (CID 150250328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).