2-[(E)-2-(7-bromo-10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole

C23H17BrN2OS — CID 102131299

IUPAC2-[(E)-2-(7-bromo-10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole
SMILESCCN1c2ccc(Br)cc2Sc2cc(/C=C/c3nc4ccccc4o3)ccc21
InChIInChI=1S/C23H17BrN2OS/c1-2-26-18-10-7-15(8-12-23-25-17-5-3-4-6-20(17)27-23)13-21(18)28-22-14-16(24)9-11-19(22)26/h3-14H,2H2,1H3/b12-8+
InChIKeyZAZLOFOZVVEOBQ-XYOKQWHBSA-N
MW449.37 g/mol
LogP7.38
Rot. Bonds3

About 2-[(E)-2-(7-bromo-10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole

2-[(E)-2-(7-bromo-10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole (PubChem CID 102131299) has the molecular formula C23H17BrN2OS and a molecular weight of 449.37 g/mol. Its IUPAC name is 2-[(E)-2-(7-bromo-10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(E)-2-(7-bromo-10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole
PubChem CID102131299
Molecular FormulaC23H17BrN2OS
Molecular Weight449.37 g/mol
Exact Mass448.02
IUPAC Name2-[(E)-2-(7-bromo-10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole
SMILESCCN1c2ccc(Br)cc2Sc2cc(/C=C/c3nc4ccccc4o3)ccc21
InChIInChI=1S/C23H17BrN2OS/c1-2-26-18-10-7-15(8-12-23-25-17-5-3-4-6-20(17)27-23)13-21(18)28-22-14-16(24)9-11-19(22)26/h3-14H,2H2,1H3/b12-8+
InChIKeyZAZLOFOZVVEOBQ-XYOKQWHBSA-N
XLogP7.38
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.37
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(E)-2-(4-bromophenyl)ethenyl]-1,3-benzoxazole
CID 6215281
5-bromo-2-[2-[4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]phenyl]ethenyl]-1,3-benzoxazole
CID 59970333
2-[(E)-2-(3-methylphenyl)ethenyl]-1,3-benzoxazole
CID 6213131
2-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-benzoxazole
CID 2729280
4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline
CID 59970337
2-[(E)-2-(4-bromophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole
CID 9446993
2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-benzoxazole
CID 18083407
4-[2-(1,3-benzoxazol-2-yl)ethenyl]aniline
CID 3147188
4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline
CID 20692325
4-[(Z)-2-(1,3-benzoxazol-2-yl)ethenyl]-2,6-dimethylphenol
CID 136810517
5-bromo-2-[2-(3-fluorophenyl)ethenyl]-1,3-benzoxazole
CID 68895107
2-[2-[3,5,6-tris[2-(1,3-benzoxazol-2-yl)ethenyl]pyrazin-2-yl]ethenyl]-1,3-benzoxazole
CID 57286159

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(7-bromo-10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole?
The IUPAC name of 2-[(E)-2-(7-bromo-10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole (CID 102131299) is 2-[(E)-2-(7-bromo-10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(E)-2-(7-bromo-10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(E)-2-(7-bromo-10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole is CCN1c2ccc(Br)cc2Sc2cc(/C=C/c3nc4ccccc4o3)ccc21.
What is the InChIKey of 2-[(E)-2-(7-bromo-10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole?
The InChIKey is ZAZLOFOZVVEOBQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H17BrN2OS/c1-2-26-18-10-7-15(8-12-23-25-17-5-3-4-6-20(17)27-23)13-21(18)28-22-14-16(24)9-11-19(22)26/h3-14H,2H2,1H3/b12-8+.
What are the key properties of 2-[(E)-2-(7-bromo-10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole?
2-[(E)-2-(7-bromo-10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole has a molecular weight of 449.37 g/mol, XLogP of 7.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(7-bromo-10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole is sourced from PubChem (CID 102131299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).