2-[(E)-2-(4-bromophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole

C17H14BrNO3S — CID 9446993

IUPAC2-[(E)-2-(4-bromophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(/C=C/c3ccc(Br)cc3)nc2c1
InChIInChI=1S/C17H14BrNO3S/c1-2-23(20,21)14-8-9-16-15(11-14)19-17(22-16)10-5-12-3-6-13(18)7-4-12/h3-11H,2H2,1H3/b10-5+
InChIKeyIHTOCQQBAGAASR-BJMVGYQFSA-N
MW392.27 g/mol
LogP4.55
Rot. Bonds4

About 2-[(E)-2-(4-bromophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole

2-[(E)-2-(4-bromophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole (PubChem CID 9446993) has the molecular formula C17H14BrNO3S and a molecular weight of 392.27 g/mol. Its IUPAC name is 2-[(E)-2-(4-bromophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(E)-2-(4-bromophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole
PubChem CID9446993
Molecular FormulaC17H14BrNO3S
Molecular Weight392.27 g/mol
Exact Mass390.99
IUPAC Name2-[(E)-2-(4-bromophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(/C=C/c3ccc(Br)cc3)nc2c1
InChIInChI=1S/C17H14BrNO3S/c1-2-23(20,21)14-8-9-16-15(11-14)19-17(22-16)10-5-12-3-6-13(18)7-4-12/h3-11H,2H2,1H3/b10-5+
InChIKeyIHTOCQQBAGAASR-BJMVGYQFSA-N
XLogP4.55
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole
CID 9447030
5-bromo-2-[2-[4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]phenyl]ethenyl]-1,3-benzoxazole
CID 59970333
4-[(E)-2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)ethenyl]-2-nitrophenol
CID 135556563
4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline
CID 59970337
2-chloro-5-ethylsulfonyl-1,3-benzoxazole
CID 58906316
2-[(E)-2-(4-bromophenyl)ethenyl]-1,3-benzoxazole
CID 6215281
5-methyl-2-[(E)-2-[4-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]phenyl]ethenyl]-1,3-benzoxazole
CID 14876248
N-(3-bromo-4-methylphenyl)-5-ethylsulfonyl-1,3-benzoxazol-2-amine
CID 25346032
5-ethylsulfonyl-2-[(Z)-1-fluoro-2-phenylethenyl]-1,3-benzoxazole
CID 46912243
5-ethylsulfonyl-2-(1-fluoro-2-phenylethenyl)-1,3-benzoxazole
CID 75251707
5-ethylsulfonyl-2-hexyl-1,3-benzoxazole
CID 68741368
5-bromo-2-[2-(3-fluorophenyl)ethenyl]-1,3-benzoxazole
CID 68895107

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-bromophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole?
The IUPAC name of 2-[(E)-2-(4-bromophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole (CID 9446993) is 2-[(E)-2-(4-bromophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-[(E)-2-(4-bromophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-[(E)-2-(4-bromophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole is CCS(=O)(=O)c1ccc2oc(/C=C/c3ccc(Br)cc3)nc2c1.
What is the InChIKey of 2-[(E)-2-(4-bromophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole?
The InChIKey is IHTOCQQBAGAASR-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H14BrNO3S/c1-2-23(20,21)14-8-9-16-15(11-14)19-17(22-16)10-5-12-3-6-13(18)7-4-12/h3-11H,2H2,1H3/b10-5+.
What are the key properties of 2-[(E)-2-(4-bromophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole?
2-[(E)-2-(4-bromophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole has a molecular weight of 392.27 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-bromophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole is sourced from PubChem (CID 9446993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).